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

C29H36N4O7S — CID 127030561

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

N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 127030561) has the molecular formula C29H36N4O7S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
• PubChem CID: 127030561
• Molecular Formula: C29H36N4O7S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCCCN(C)C)c2)n(C)c(=O)n3C)cc1OC
• InChI: InChI=1S/C29H36N4O7S/c1-31(2)14-7-8-15-39-20-10-9-11-21(16-20)40-27-19-25-24(32(3)29(34)33(25)4)18-23(27)30-41(35,36)22-12-13-26(37-5)28(17-22)38-6/h9-13,16-19,30H,7-8,14-15H2,1-6H3
• InChIKey: NREMUMNAOQJJAL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (CID 127030561) is N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.

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

The canonical SMILES for N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCCCN(C)C)c2)n(C)c(=O)n3C)cc1OC.

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

The InChIKey is NREMUMNAOQJJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7S/c1-31(2)14-7-8-15-39-20-10-9-11-21(16-20)40-27-19-25-24(32(3)29(34)33(25)4)18-23(27)30-41(35,36)22-12-13-26(37-5)28(17-22)38-6/h9-13,16-19,30H,7-8,14-15H2,1-6H3.

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

N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 584.70 g/mol, XLogP of 4.21, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[4-(dimethylamino)butoxy]phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 127030561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).