5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole

C108H167N7O18S7 — CID 158860107

IUPAC5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc3scnc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncccn2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncncn2)CC1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCO2.CC(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCO2.CN1C(=O)c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2C1=O
InChIInChI=1S/C20H29NO4S.C20H29NO2S2.C18H28O4S.C17H28N2O2S.C17H26O4S.C16H27N3O2S/c1-20(2,3)26(24,25)13-9-7-5-6-8-10-15-11-12-16-17(14-15)19(23)21(4)18(16)22;1-20(2,3)25(22,23)13-17-8-5-15(6-9-17)4-7-16-10-11-19-18(12-16)21-14-24-19;1-18(2,3)23(19,20)12-8-6-4-5-7-9-15-10-11-16-17(13-15)22-14-21-16;1-17(2,3)22(20,21)13-15-7-5-14(6-8-15)9-10-16-18-11-4-12-19-16;1-14(2)22(18,19)11-7-5-3-4-6-8-15-9-10-16-17(12-15)21-13-20-16;1-16(2,3)22(20,21)10-14-6-4-13(5-7-14)8-9-15-18-11-17-12-19-15/h11-12,14H,5-10,13H2,1-4H3;10-12,14-15,17H,4-9,13H2,1-3H3;10-11,13H,4-9,12,14H2,1-3H3;4,11-12,14-15H,5-10,13H2,1-3H3;9-10,12,14H,3-8,11,13H2,1-2H3;11-14H,4-10H2,1-3H3
InChIKeyJANWKCRLFBMENX-UHFFFAOYSA-N
MW2076.02 g/mol
LogP22.97
Rot. Bonds40

About 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole

5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole (PubChem CID 158860107) has the molecular formula C108H167N7O18S7 and a molecular weight of 2076.02 g/mol. Its IUPAC name is 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole
PubChem CID158860107
Molecular FormulaC108H167N7O18S7
Molecular Weight2076.02 g/mol
Exact Mass2074.04
IUPAC Name5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc3scnc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncccn2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncncn2)CC1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCO2.CC(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCO2.CN1C(=O)c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2C1=O
InChIInChI=1S/C20H29NO4S.C20H29NO2S2.C18H28O4S.C17H28N2O2S.C17H26O4S.C16H27N3O2S/c1-20(2,3)26(24,25)13-9-7-5-6-8-10-15-11-12-16-17(14-15)19(23)21(4)18(16)22;1-20(2,3)25(22,23)13-17-8-5-15(6-9-17)4-7-16-10-11-19-18(12-16)21-14-24-19;1-18(2,3)23(19,20)12-8-6-4-5-7-9-15-10-11-16-17(13-15)22-14-21-16;1-17(2,3)22(20,21)13-15-7-5-14(6-8-15)9-10-16-18-11-4-12-19-16;1-14(2)22(18,19)11-7-5-3-4-6-8-15-9-10-16-17(12-15)21-13-20-16;1-16(2,3)22(20,21)10-14-6-4-13(5-7-14)8-9-15-18-11-17-12-19-15/h11-12,14H,5-10,13H2,1-4H3;10-12,14-15,17H,4-9,13H2,1-3H3;10-11,13H,4-9,12,14H2,1-3H3;4,11-12,14-15H,5-10,13H2,1-3H3;9-10,12,14H,3-8,11,13H2,1-2H3;11-14H,4-10H2,1-3H3
InChIKeyJANWKCRLFBMENX-UHFFFAOYSA-N
XLogP22.97
TPSA356.48 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.02
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole with MolForge

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Related Compounds

methane;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 157455398
1-(1,3-Benzodioxol-5-yl)-7-tert-butylsulfonylheptan-2-one;1-(1,3-benzodioxol-5-yl)-7-propan-2-ylsulfonylheptan-2-one;2-(1,3-benzodioxol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-(1,3-benzothiazol-5-yl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone;1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-pyrimidin-2-ylethanone;1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1,3,5-triazin-2-yl)ethanone;5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione;2-(4-phenylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 157591835
3,5-dimethyl-1,2,4-oxadiazole;2,4-dimethyl-1,3-thiazole;ethane;methane;6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;5-methyl-1,3-benzodioxole;5-methyl-1,3-benzothiazole;6-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylnaphthalene;6-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine;1,2-xylene;1,3-xylene;1,4-xylene
CID 158788024
2-[2-[4-(Tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol;bis(5-heptyl-1,3-benzodioxole);5-heptyl-2-methylisoindole-1,3-dione;5-[2-(4-methylcyclohexyl)ethyl]-1,3-benzothiazole;tris(2-methylpropane-2-sulfinate);bis(propane-2-sulfinate)
CID 159763470
5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 160473926
5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 161765677
5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 161939034
3,5-dimethyl-1,2,4-oxadiazole;2,4-dimethyl-1,3-thiazole;ethane;6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;5-methyl-1,3-benzodioxole;5-methyl-1,3-benzothiazole;6-methyl-3,4-dihydro-2H-naphthalen-1-one;2-methylnaphthalene;6-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene;pyridine;1,2-xylene;1,3-xylene;1,4-xylene
CID 162156189

Frequently Asked Questions

What is the IUPAC name of 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole?
The IUPAC name of 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole (CID 158860107) is 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole?
The canonical SMILES for 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole is CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc3scnc3c2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncccn2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ncncn2)CC1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCO2.CC(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCO2.CN1C(=O)c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2C1=O.
What is the InChIKey of 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole?
The InChIKey is JANWKCRLFBMENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S.C20H29NO2S2.C18H28O4S.C17H28N2O2S.C17H26O4S.C16H27N3O2S/c1-20(2,3)26(24,25)13-9-7-5-6-8-10-15-11-12-16-17(14-15)19(23)21(4)18(16)22;1-20(2,3)25(22,23)13-17-8-5-15(6-9-17)4-7-16-10-11-19-18(12-16)21-14-24-19;1-18(2,3)23(19,20)12-8-6-4-5-7-9-15-10-11-16-17(13-15)22-14-21-16;1-17(2,3)22(20,21)13-15-7-5-14(6-8-15)9-10-16-18-11-4-12-19-16;1-14(2)22(18,19)11-7-5-3-4-6-8-15-9-10-16-17(12-15)21-13-20-16;1-16(2,3)22(20,21)10-14-6-4-13(5-7-14)8-9-15-18-11-17-12-19-15/h11-12,14H,5-10,13H2,1-4H3;10-12,14-15,17H,4-9,13H2,1-3H3;10-11,13H,4-9,12,14H2,1-3H3;4,11-12,14-15H,5-10,13H2,1-3H3;9-10,12,14H,3-8,11,13H2,1-2H3;11-14H,4-10H2,1-3H3.
What are the key properties of 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole?
5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole has a molecular weight of 2076.02 g/mol, XLogP of 22.97, 40 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-tert-butylsulfonylheptyl)-1,3-benzodioxole;5-(7-tert-butylsulfonylheptyl)-2-methylisoindole-1,3-dione;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyrimidine;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3,5-triazine;5-(7-propan-2-ylsulfonylheptyl)-1,3-benzodioxole is sourced from PubChem (CID 158860107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).