N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide

C21H17N3O4S — CID 122690253

IUPACN-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc(-c3nc4ccc(C(=O)NO)cc4[nH]3)c2)cc1
InChIInChI=1S/C21H17N3O4S/c1-29(27,28)17-8-5-13(6-9-17)14-3-2-4-15(11-14)20-22-18-10-7-16(21(25)24-26)12-19(18)23-20/h2-12,26H,1H3,(H,22,23)(H,24,25)
InChIKeyDTNKSKUQGGXXNQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.42
Rot. Bonds4

About N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide

N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 122690253) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID122690253
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc(-c3nc4ccc(C(=O)NO)cc4[nH]3)c2)cc1
InChIInChI=1S/C21H17N3O4S/c1-29(27,28)17-8-5-13(6-9-17)14-3-2-4-15(11-14)20-22-18-10-7-16(21(25)24-26)12-19(18)23-20/h2-12,26H,1H3,(H,22,23)(H,24,25)
InChIKeyDTNKSKUQGGXXNQ-UHFFFAOYSA-N
XLogP3.42
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-(3-phenylphenyl)-3H-benzimidazole-5-carboxamide
CID 122690127
2-[4-(3-chlorophenyl)phenyl]-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690329
N-hydroxy-2-naphthalen-2-yl-3H-benzimidazole-5-carboxamide
CID 122690256
2-(4-tert-butylphenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690183
N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 122690134
N-hydroxy-2-(2-phenylphenyl)-3H-benzimidazole-5-carboxamide
CID 122690172
6-methyl-2-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 60979057
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
2-hydroxy-1-[2-(3-phenylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 157296298
2-(3,4-dichlorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067790
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
1-(4-methylsulfonylphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524852

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 122690253) is N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide is CS(=O)(=O)c1ccc(-c2cccc(-c3nc4ccc(C(=O)NO)cc4[nH]3)c2)cc1.
What is the InChIKey of N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is DTNKSKUQGGXXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-29(27,28)17-8-5-13(6-9-17)14-3-2-4-15(11-14)20-22-18-10-7-16(21(25)24-26)12-19(18)23-20/h2-12,26H,1H3,(H,22,23)(H,24,25).
What are the key properties of N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide?
N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[3-(4-methylsulfonylphenyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 122690253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).