1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine

C21H18N4O4S — CID 46703169

IUPAC1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine
SMILESCc1nc2cc(NCc3ccc([N+](=O)[O-])cc3)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N4O4S/c1-15-23-20-13-17(22-14-16-7-10-18(11-8-16)25(26)27)9-12-21(20)24(15)30(28,29)19-5-3-2-4-6-19/h2-13,22H,14H2,1H3
InChIKeyIPYPOOKQCMVRAQ-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.10
Rot. Bonds6

About 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine

1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine (PubChem CID 46703169) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine
PubChem CID46703169
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine
SMILESCc1nc2cc(NCc3ccc([N+](=O)[O-])cc3)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N4O4S/c1-15-23-20-13-17(22-14-16-7-10-18(11-8-16)25(26)27)9-12-21(20)24(15)30(28,29)19-5-3-2-4-6-19/h2-13,22H,14H2,1H3
InChIKeyIPYPOOKQCMVRAQ-UHFFFAOYSA-N
XLogP4.10
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
CID 46703171
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
CID 5011969
potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide
CID 23717741
1,2-dimethyl-N-(pyridin-4-ylmethyl)benzimidazol-5-amine
CID 3159773
potassium;N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide;hydride
CID 173201492
N-[2-methyl-1-[(4-nitrophenyl)methyl]benzimidazol-5-yl]-2-pyridin-2-ylacetamide
CID 76851115
6-methoxy-N-[(4-nitrophenyl)methyl]pyridin-3-amine
CID 19874084

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine?
The IUPAC name of 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine (CID 46703169) is 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine?
The canonical SMILES for 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine is Cc1nc2cc(NCc3ccc([N+](=O)[O-])cc3)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine?
The InChIKey is IPYPOOKQCMVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-15-23-20-13-17(22-14-16-7-10-18(11-8-16)25(26)27)9-12-21(20)24(15)30(28,29)19-5-3-2-4-6-19/h2-13,22H,14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine?
1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine has a molecular weight of 422.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine is sourced from PubChem (CID 46703169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).