N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide

C30H38N4O8S — CID 118896486

IUPACN-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3
InChIKeyQPZLILYRGDXDKP-UHFFFAOYSA-N
MW614.72 g/mol
LogP4.39
Rot. Bonds15

About N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide

N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 118896486) has the molecular formula C30H38N4O8S and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
PubChem CID118896486
Molecular FormulaC30H38N4O8S
Molecular Weight614.72 g/mol
Exact Mass614.24
IUPAC NameN-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3
InChIKeyQPZLILYRGDXDKP-UHFFFAOYSA-N
XLogP4.39
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (CID 118896486) is N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is CCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is QPZLILYRGDXDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3.
What are the key properties of N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?
N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 614.72 g/mol, XLogP of 4.39, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 118896486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).