6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one

C17H19N3O3S — CID 110867383

IUPAC6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H19N3O3S/c1-10(2)12-4-6-13(7-5-12)24(22,23)20-16-8-11(3)14(18)9-15(16)19-17(20)21/h4-10H,18H2,1-3H3,(H,19,21)
InChIKeyQTSHWOITAWCFNM-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.58
Rot. Bonds3

About 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one

6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one (PubChem CID 110867383) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one
PubChem CID110867383
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H19N3O3S/c1-10(2)12-4-6-13(7-5-12)24(22,23)20-16-8-11(3)14(18)9-15(16)19-17(20)21/h4-10H,18H2,1-3H3,(H,19,21)
InChIKeyQTSHWOITAWCFNM-UHFFFAOYSA-N
XLogP2.58
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.58
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-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724096
2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile
CID 110867465
6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one
CID 110867400
5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724104
6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one
CID 110867420
6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724203
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
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
5-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73134822
3-tert-butyl-6-propan-2-yl-1H-benzimidazol-2-one
CID 71028896
1-(4-propan-2-ylphenyl)sulfonylazetidin-3-amine
CID 65244701

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one (CID 110867383) is 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one is Cc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one?
The InChIKey is QTSHWOITAWCFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10(2)12-4-6-13(7-5-12)24(22,23)20-16-8-11(3)14(18)9-15(16)19-17(20)21/h4-10H,18H2,1-3H3,(H,19,21).
What are the key properties of 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one?
6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one has a molecular weight of 345.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one is sourced from PubChem (CID 110867383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).