4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide

C29H36N4O2S — CID 3753594

IUPAC4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCCCCCCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C29H36N4O2S/c1-3-4-5-6-7-12-21-33-28-16-11-10-15-27(28)31-29(33)30-22-24-13-8-9-14-26(24)32-36(34,35)25-19-17-23(2)18-20-25/h8-11,13-20,32H,3-7,12,21-22H2,1-2H3,(H,30,31)
InChIKeyVAMOMITZODBMKI-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.12
Rot. Bonds13

About 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide

4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide (PubChem CID 3753594) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
PubChem CID3753594
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCCCCCCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C29H36N4O2S/c1-3-4-5-6-7-12-21-33-28-16-11-10-15-27(28)31-29(33)30-22-24-13-8-9-14-26(24)32-36(34,35)25-19-17-23(2)18-20-25/h8-11,13-20,32H,3-7,12,21-22H2,1-2H3,(H,30,31)
InChIKeyVAMOMITZODBMKI-UHFFFAOYSA-N
XLogP7.12
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide (CID 3753594) is 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide is CCCCCCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is VAMOMITZODBMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-3-4-5-6-7-12-21-33-28-16-11-10-15-27(28)31-29(33)30-22-24-13-8-9-14-26(24)32-36(34,35)25-19-17-23(2)18-20-25/h8-11,13-20,32H,3-7,12,21-22H2,1-2H3,(H,30,31).
What are the key properties of 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 504.70 g/mol, XLogP of 7.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 3753594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).