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

C31H40N4O8S — CID 118896837

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

N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 118896837) has the molecular formula C31H40N4O8S and a molecular weight of 628.75 g/mol. Its IUPAC name is N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
• PubChem CID: 118896837
• Molecular Formula: C31H40N4O8S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.26
• IUPAC Name: N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
• SMILES: CCCOc1cc(OCCCCNC)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C31H40N4O8S/c1-7-13-41-21-15-22(42-14-9-8-12-32-2)17-23(16-21)43-29-20-27-26(34(3)31(36)35(27)4)19-25(29)33-44(37,38)24-10-11-28(39-5)30(18-24)40-6/h10-11,15-20,32-33H,7-9,12-14H2,1-6H3
• InChIKey: JSICEMKVYDDPHV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 131.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?

The IUPAC name of N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (CID 118896837) is N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is CCCOc1cc(OCCCCNC)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?

The InChIKey is JSICEMKVYDDPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O8S/c1-7-13-41-21-15-22(42-14-9-8-12-32-2)17-23(16-21)43-29-20-27-26(34(3)31(36)35(27)4)19-25(29)33-44(37,38)24-10-11-28(39-5)30(18-24)40-6/h10-11,15-20,32-33H,7-9,12-14H2,1-6H3.

What are the key properties of N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?

N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 628.75 g/mol, XLogP of 4.65, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 118896837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).