2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide

C22H20N4O4S — CID 52909030

IUPAC2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C
InChIInChI=1S/C22H20N4O4S/c1-15-12-13-17(26(27)28)14-20(15)31(29,30)24-21(16-8-4-3-5-9-16)22-23-18-10-6-7-11-19(18)25(22)2/h3-14,21,24H,1-2H3/t21-/m0/s1
InChIKeyPQHJAVKXWYGGGA-NRFANRHFSA-N
MW436.49 g/mol
LogP3.86
Rot. Bonds6

About 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide

2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide (PubChem CID 52909030) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide
PubChem CID52909030
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C
InChIInChI=1S/C22H20N4O4S/c1-15-12-13-17(26(27)28)14-20(15)31(29,30)24-21(16-8-4-3-5-9-16)22-23-18-10-6-7-11-19(18)25(22)2/h3-14,21,24H,1-2H3/t21-/m0/s1
InChIKeyPQHJAVKXWYGGGA-NRFANRHFSA-N
XLogP3.86
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 92679163
N-[(1-methylbenzimidazol-2-yl)-phenylmethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 71685070
2-methyl-N-[[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]sulfamoyl]propan-2-amine
CID 97352592
N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 56519413
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55388933
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
CID 78814690
2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide
CID 78782208
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2920405
N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42929072

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide (CID 52909030) is 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C.
What is the InChIKey of 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide?
The InChIKey is PQHJAVKXWYGGGA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-15-12-13-17(26(27)28)14-20(15)31(29,30)24-21(16-8-4-3-5-9-16)22-23-18-10-6-7-11-19(18)25(22)2/h3-14,21,24H,1-2H3/t21-/m0/s1.
What are the key properties of 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 52909030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).