5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one

C14H13N3O3S — CID 110724096

IUPAC5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(N)cc32)cc1
InChIInChI=1S/C14H13N3O3S/c1-9-2-5-11(6-3-9)21(19,20)17-13-8-10(15)4-7-12(13)16-14(17)18/h2-8H,15H2,1H3,(H,16,18)
InChIKeyPTZVLRGVHRVUBB-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.46
Rot. Bonds2

About 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one

5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one (PubChem CID 110724096) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one
PubChem CID110724096
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(N)cc32)cc1
InChIInChI=1S/C14H13N3O3S/c1-9-2-5-11(6-3-9)21(19,20)17-13-8-10(15)4-7-12(13)16-14(17)18/h2-8H,15H2,1H3,(H,16,18)
InChIKeyPTZVLRGVHRVUBB-UHFFFAOYSA-N
XLogP1.46
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724104
5-amino-3-(2,5-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724108
5-amino-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1H-benzimidazol-2-one
CID 110724212
6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724203
5-amino-3-(5-chlorothiophen-2-yl)sulfonyl-1H-benzimidazol-2-one
CID 110724159
6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110867383
7-chloro-3-(4-methylphenyl)sulfonyl-1H-quinazoline-2,4-dione
CID 18971383
5-amino-3-(3-methylphenyl)-1H-benzimidazol-2-one
CID 110491624
6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one
CID 110867400
1-(4-methylphenyl)sulfonyl-4H-pyrrolo[3,2-b]pyridin-5-one
CID 162343729
1,3-bis[(4-fluorophenyl)sulfonyl]-5-methylbenzimidazol-2-one
CID 18559050
1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine
CID 22636747

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one (CID 110724096) is 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one is Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(N)cc32)cc1.
What is the InChIKey of 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one?
The InChIKey is PTZVLRGVHRVUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-2-5-11(6-3-9)21(19,20)17-13-8-10(15)4-7-12(13)16-14(17)18/h2-8H,15H2,1H3,(H,16,18).
What are the key properties of 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one?
5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one has a molecular weight of 303.34 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one is sourced from PubChem (CID 110724096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).