4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine

C134H229F4N28O24S13-9 — CID 157267211

IUPAC4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1cc(NCCCCCN)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1NCCCCCN.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1.NCCCCCNc1ncccn1.NCCCCCNc1ncncn1.NCCCCCNc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C14H24N2O3.C13H19F3N2.C13H17FN4S.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.C9H16N4.C8H15N5.9C3H8O2S/c1-17-12-9-11(16-8-6-4-5-7-15)10-13(18-2)14(12)19-3;1-10-9-11(13(14,15)16)5-6-12(10)18-8-4-2-3-7-17;14-11-6-4-10(5-7-11)12-17-18-13(19-12)16-9-3-1-2-8-15;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;10-5-2-1-3-6-11-9-12-7-4-8-13-9;9-4-2-1-3-5-11-8-12-6-10-7-13-8;9*1-3(2)6(4)5/h9-10,16H,4-8,15H2,1-3H3;5-6,9,18H,2-4,7-8,17H2,1H3;4-7H,1-3,8-9,15H2,(H,16,18);4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;4,7-8H,1-3,5-6,10H2,(H,11,12,13);6-7H,1-5,9H2,(H,10,11,12,13);9*3H,1-2H3,(H,4,5)/p-9
InChIKeyQYPAKHCIKSDGND-UHFFFAOYSA-E
MW3109.34 g/mol
LogP21.83
Rot. Bonds70

About 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine

4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine (PubChem CID 157267211) has the molecular formula C134H229F4N28O24S13-9 and a molecular weight of 3109.34 g/mol. Its IUPAC name is 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
PubChem CID157267211
Molecular FormulaC134H229F4N28O24S13-9
Molecular Weight3109.34 g/mol
Exact Mass3106.39
IUPAC Name4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1cc(NCCCCCN)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1NCCCCCN.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1.NCCCCCNc1ncccn1.NCCCCCNc1ncncn1.NCCCCCNc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C14H24N2O3.C13H19F3N2.C13H17FN4S.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.C9H16N4.C8H15N5.9C3H8O2S/c1-17-12-9-11(16-8-6-4-5-7-15)10-13(18-2)14(12)19-3;1-10-9-11(13(14,15)16)5-6-12(10)18-8-4-2-3-7-17;14-11-6-4-10(5-7-11)12-17-18-13(19-12)16-9-3-1-2-8-15;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;10-5-2-1-3-6-11-9-12-7-4-8-13-9;9-4-2-1-3-5-11-8-12-6-10-7-13-8;9*1-3(2)6(4)5/h9-10,16H,4-8,15H2,1-3H3;5-6,9,18H,2-4,7-8,17H2,1H3;4-7H,1-3,8-9,15H2,(H,16,18);4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;4,7-8H,1-3,5-6,10H2,(H,11,12,13);6-7H,1-5,9H2,(H,10,11,12,13);9*3H,1-2H3,(H,4,5)/p-9
InChIKeyQYPAKHCIKSDGND-UHFFFAOYSA-E
XLogP21.83
TPSA920.62 Ų
H-Bond Donors19
H-Bond Acceptors54
Rotatable Bonds70
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003109.34
LogP ≤ 521.83
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
The IUPAC name of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine (CID 157267211) is 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine.
What is the SMILES notation for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
The canonical SMILES for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].COc1cc(NCCCCCN)cc(OC)c1OC.Cc1cc(C(F)(F)F)ccc1NCCCCCN.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1.NCCCCCNc1ncccn1.NCCCCCNc1ncncn1.NCCCCCNc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
The InChIKey is QYPAKHCIKSDGND-UHFFFAOYSA-E. The full InChI is InChI=1S/C14H24N2O3.C13H19F3N2.C13H17FN4S.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.C9H16N4.C8H15N5.9C3H8O2S/c1-17-12-9-11(16-8-6-4-5-7-15)10-13(18-2)14(12)19-3;1-10-9-11(13(14,15)16)5-6-12(10)18-8-4-2-3-7-17;14-11-6-4-10(5-7-11)12-17-18-13(19-12)16-9-3-1-2-8-15;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;10-5-2-1-3-6-11-9-12-7-4-8-13-9;9-4-2-1-3-5-11-8-12-6-10-7-13-8;9*1-3(2)6(4)5/h9-10,16H,4-8,15H2,1-3H3;5-6,9,18H,2-4,7-8,17H2,1H3;4-7H,1-3,8-9,15H2,(H,16,18);4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;4,7-8H,1-3,5-6,10H2,(H,11,12,13);6-7H,1-5,9H2,(H,10,11,12,13);9*3H,1-2H3,(H,4,5)/p-9.
What are the key properties of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine has a molecular weight of 3109.34 g/mol, XLogP of 21.83, 70 rotatable bonds, 19 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine;N'-[2-methyl-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;nonakis(propane-2-sulfinate);N'-pyrimidin-2-ylpentane-1,5-diamine;N'-(1,3,5-triazin-2-yl)pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine is sourced from PubChem (CID 157267211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).