2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene

C157H243F4N9O23S13 — CID 159428323

IUPAC2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCC(C)S(=O)(=O)CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccccc2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc2sccc2c1.CC(C)S(=O)(=O)CCCCCCCc1ccc2scnc2c1.CC(C)S(=O)(=O)CCCCCCCc1ncccn1.CC(C)S(=O)(=O)CCCCCCCc1ncncn1.CC(C)S(=O)(=O)CCCCCCCc1nnc(-c2ccc(F)cc2)s1.COc1cc(CCCCCCCS(=O)(=O)C(C)C)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C22H30O2S.C19H32O5S.C18H27F3O2S.C18H25FN2O2S2.C18H31NO4S2.C18H26O2S2.C17H25NO2S2.C14H24N2O2S.C13H23N3O2S/c1-19(2)25(23,24)18-10-5-3-4-7-11-20-14-16-22(17-15-20)21-12-8-6-9-13-21;1-15(2)25(20,21)12-10-8-6-7-9-11-16-13-17(22-3)19(24-5)18(14-16)23-4;1-14(2)24(22,23)12-8-6-4-5-7-9-16-10-11-17(13-15(16)3)18(19,20)21;1-14(2)25(22,23)13-7-5-3-4-6-8-17-20-21-18(24-17)15-9-11-16(19)12-10-15;1-16(2)24(20,21)15-9-7-5-3-4-6-8-10-17-11-13-18(14-12-17)25(19,22)23;1-15(2)22(19,20)13-7-5-3-4-6-8-16-9-10-18-17(14-16)11-12-21-18;1-14(2)22(19,20)11-7-5-3-4-6-8-15-9-10-17-16(12-15)18-13-21-17;1-13(2)19(17,18)12-7-5-3-4-6-9-14-15-10-8-11-16-14;1-12(2)19(17,18)9-7-5-3-4-6-8-13-15-10-14-11-16-13/h6,8-9,12-17,19H,3-5,7,10-11,18H2,1-2H3;13-15H,6-12H2,1-5H3;10-11,13-14H,4-9,12H2,1-3H3;9-12,14H,3-8,13H2,1-2H3;11-14,16H,3-10,15H2,1-2H3,(H2,19,22,23);9-12,14-15H,3-8,13H2,1-2H3;9-10,12-14H,3-8,11H2,1-2H3;8,10-11,13H,3-7,9,12H2,1-2H3;10-12H,3-9H2,1-2H3
InChIKeyLQQUXFIWMMRCJD-UHFFFAOYSA-N
MW3117.57 g/mol
LogP37.93
Rot. Bonds89

About 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene

2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene (PubChem CID 159428323) has the molecular formula C157H243F4N9O23S13 and a molecular weight of 3117.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene
PubChem CID159428323
Molecular FormulaC157H243F4N9O23S13
Molecular Weight3117.57 g/mol
Exact Mass3114.44
IUPAC Name2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCC(C)S(=O)(=O)CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccccc2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc2sccc2c1.CC(C)S(=O)(=O)CCCCCCCc1ccc2scnc2c1.CC(C)S(=O)(=O)CCCCCCCc1ncccn1.CC(C)S(=O)(=O)CCCCCCCc1ncncn1.CC(C)S(=O)(=O)CCCCCCCc1nnc(-c2ccc(F)cc2)s1.COc1cc(CCCCCCCS(=O)(=O)C(C)C)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C22H30O2S.C19H32O5S.C18H27F3O2S.C18H25FN2O2S2.C18H31NO4S2.C18H26O2S2.C17H25NO2S2.C14H24N2O2S.C13H23N3O2S/c1-19(2)25(23,24)18-10-5-3-4-7-11-20-14-16-22(17-15-20)21-12-8-6-9-13-21;1-15(2)25(20,21)12-10-8-6-7-9-11-16-13-17(22-3)19(24-5)18(14-16)23-4;1-14(2)24(22,23)12-8-6-4-5-7-9-16-10-11-17(13-15(16)3)18(19,20)21;1-14(2)25(22,23)13-7-5-3-4-6-8-17-20-21-18(24-17)15-9-11-16(19)12-10-15;1-16(2)24(20,21)15-9-7-5-3-4-6-8-10-17-11-13-18(14-12-17)25(19,22)23;1-15(2)22(19,20)13-7-5-3-4-6-8-16-9-10-18-17(14-16)11-12-21-18;1-14(2)22(19,20)11-7-5-3-4-6-8-15-9-10-17-16(12-15)18-13-21-17;1-13(2)19(17,18)12-7-5-3-4-6-9-14-15-10-8-11-16-14;1-12(2)19(17,18)9-7-5-3-4-6-8-13-15-10-14-11-16-13/h6,8-9,12-17,19H,3-5,7,10-11,18H2,1-2H3;13-15H,6-12H2,1-5H3;10-11,13-14H,4-9,12H2,1-3H3;9-12,14H,3-8,13H2,1-2H3;11-14,16H,3-10,15H2,1-2H3,(H2,19,22,23);9-12,14-15H,3-8,13H2,1-2H3;9-10,12-14H,3-8,11H2,1-2H3;8,10-11,13H,3-7,9,12H2,1-2H3;10-12H,3-9H2,1-2H3
InChIKeyLQQUXFIWMMRCJD-UHFFFAOYSA-N
XLogP37.93
TPSA498.23 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds89
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003117.57
LogP ≤ 537.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene?
The IUPAC name of 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene (CID 159428323) is 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene?
The canonical SMILES for 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene is CC(C)S(=O)(=O)CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccccc2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc2sccc2c1.CC(C)S(=O)(=O)CCCCCCCc1ccc2scnc2c1.CC(C)S(=O)(=O)CCCCCCCc1ncccn1.CC(C)S(=O)(=O)CCCCCCCc1ncncn1.CC(C)S(=O)(=O)CCCCCCCc1nnc(-c2ccc(F)cc2)s1.COc1cc(CCCCCCCS(=O)(=O)C(C)C)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1CCCCCCCS(=O)(=O)C(C)C.
What is the InChIKey of 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene?
The InChIKey is LQQUXFIWMMRCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S.C19H32O5S.C18H27F3O2S.C18H25FN2O2S2.C18H31NO4S2.C18H26O2S2.C17H25NO2S2.C14H24N2O2S.C13H23N3O2S/c1-19(2)25(23,24)18-10-5-3-4-7-11-20-14-16-22(17-15-20)21-12-8-6-9-13-21;1-15(2)25(20,21)12-10-8-6-7-9-11-16-13-17(22-3)19(24-5)18(14-16)23-4;1-14(2)24(22,23)12-8-6-4-5-7-9-16-10-11-17(13-15(16)3)18(19,20)21;1-14(2)25(22,23)13-7-5-3-4-6-8-17-20-21-18(24-17)15-9-11-16(19)12-10-15;1-16(2)24(20,21)15-9-7-5-3-4-6-8-10-17-11-13-18(14-12-17)25(19,22)23;1-15(2)22(19,20)13-7-5-3-4-6-8-16-9-10-18-17(14-16)11-12-21-18;1-14(2)22(19,20)11-7-5-3-4-6-8-15-9-10-17-16(12-15)18-13-21-17;1-13(2)19(17,18)12-7-5-3-4-6-9-14-15-10-8-11-16-14;1-12(2)19(17,18)9-7-5-3-4-6-8-13-15-10-14-11-16-13/h6,8-9,12-17,19H,3-5,7,10-11,18H2,1-2H3;13-15H,6-12H2,1-5H3;10-11,13-14H,4-9,12H2,1-3H3;9-12,14H,3-8,13H2,1-2H3;11-14,16H,3-10,15H2,1-2H3,(H2,19,22,23);9-12,14-15H,3-8,13H2,1-2H3;9-10,12-14H,3-8,11H2,1-2H3;8,10-11,13H,3-7,9,12H2,1-2H3;10-12H,3-9H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene?
2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene has a molecular weight of 3117.57 g/mol, XLogP of 37.93, 89 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(7-propan-2-ylsulfonylheptyl)-1,3,4-thiadiazole;2-methyl-1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethyl)benzene;1-phenyl-4-(7-propan-2-ylsulfonylheptyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzothiazole;5-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene;2-(7-propan-2-ylsulfonylheptyl)pyrimidine;2-(7-propan-2-ylsulfonylheptyl)-1,3,5-triazine;4-(9-propan-2-ylsulfonylnonyl)benzenesulfonamide;1,2,3-trimethoxy-5-(7-propan-2-ylsulfonylheptyl)benzene is sourced from PubChem (CID 159428323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).