4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide

C20H18ClN5O2S — CID 129228404

IUPAC4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide
SMILESNc1ccc2nc(NCc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIInChI=1S/C20H18ClN5O2S/c21-14-3-6-16(7-4-14)26-29(27,28)17-8-1-13(2-9-17)12-23-20-24-18-10-5-15(22)11-19(18)25-20/h1-11,26H,12,22H2,(H2,23,24,25)
InChIKeyAKFIBYSFKLMZOA-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.21
Rot. Bonds6

About 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide

4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide (PubChem CID 129228404) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide
PubChem CID129228404
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide
SMILESNc1ccc2nc(NCc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIInChI=1S/C20H18ClN5O2S/c21-14-3-6-16(7-4-14)26-29(27,28)17-8-1-13(2-9-17)12-23-20-24-18-10-5-15(22)11-19(18)25-20/h1-11,26H,12,22H2,(H2,23,24,25)
InChIKeyAKFIBYSFKLMZOA-UHFFFAOYSA-N
XLogP4.21
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine
CID 82562708
4-[[(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzenesulfonamide
CID 82562546
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazol-2-amine
CID 82564341
2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine
CID 118858571
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzenesulfonamide
CID 112982611
2-[2-(4-chlorophenyl)ethyl]-3H-benzimidazol-5-amine
CID 4080442
4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide
CID 65031117
4-chloro-N-[5-[(4-fluorophenyl)methylamino]-2-pyridinyl]benzenesulfonamide
CID 113027143
4-(3-aminopropyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 106060775
2-N-(3,4-dichlorophenyl)-3H-benzimidazole-2,5-diamine;dihydrochloride
CID 24970676
5-amino-N-(4-chlorophenyl)-2-fluorobenzenesulfonamide
CID 43255417
4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide (CID 129228404) is 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide is Nc1ccc2nc(NCc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)[nH]c2c1.
What is the InChIKey of 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is AKFIBYSFKLMZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c21-14-3-6-16(7-4-14)26-29(27,28)17-8-1-13(2-9-17)12-23-20-24-18-10-5-15(22)11-19(18)25-20/h1-11,26H,12,22H2,(H2,23,24,25).
What are the key properties of 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide?
4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 427.92 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]-N-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 129228404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).