N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide

C16H13ClN4O5S — CID 30835316

IUPACN-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
SMILESCS(=O)(=O)c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN4O5S/c1-27(25,26)16-19-13-4-2-3-5-14(13)20(16)9-15(22)18-12-7-6-10(21(23)24)8-11(12)17/h2-8H,9H2,1H3,(H,18,22)
InChIKeyYDHZEYOPXXEBKU-UHFFFAOYSA-N
MW408.82 g/mol
LogP2.64
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide

N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide (PubChem CID 30835316) has the molecular formula C16H13ClN4O5S and a molecular weight of 408.82 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
PubChem CID30835316
Molecular FormulaC16H13ClN4O5S
Molecular Weight408.82 g/mol
Exact Mass408.03
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
SMILESCS(=O)(=O)c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN4O5S/c1-27(25,26)16-19-13-4-2-3-5-14(13)20(16)9-15(22)18-12-7-6-10(21(23)24)8-11(12)17/h2-8H,9H2,1H3,(H,18,22)
InChIKeyYDHZEYOPXXEBKU-UHFFFAOYSA-N
XLogP2.64
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 52.64
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

N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 37347553
N-(5-bromo-2-pyridinyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
CID 38991133
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868
N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501483
2-(2-methylsulfonylbenzimidazol-1-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 30886599
N-[1-(4-chlorophenyl)ethyl]-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
CID 55463202
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688302

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide (CID 30835316) is N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide is CS(=O)(=O)c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide?
The InChIKey is YDHZEYOPXXEBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S/c1-27(25,26)16-19-13-4-2-3-5-14(13)20(16)9-15(22)18-12-7-6-10(21(23)24)8-11(12)17/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide?
N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide has a molecular weight of 408.82 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 30835316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).