6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one

C16H17N3O4S — CID 110724203

IUPAC6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCC(C)Oc1ccc(S(=O)(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1
InChIInChI=1S/C16H17N3O4S/c1-10(2)23-12-4-6-13(7-5-12)24(21,22)19-15-8-3-11(17)9-14(15)18-16(19)20/h3-10H,17H2,1-2H3,(H,18,20)
InChIKeyHZKZUHXFKDSHFZ-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.94
Rot. Bonds4

About 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one

6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one (PubChem CID 110724203) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one
PubChem CID110724203
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCC(C)Oc1ccc(S(=O)(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1
InChIInChI=1S/C16H17N3O4S/c1-10(2)23-12-4-6-13(7-5-12)24(21,22)19-15-8-3-11(17)9-14(15)18-16(19)20/h3-10H,17H2,1-2H3,(H,18,20)
InChIKeyHZKZUHXFKDSHFZ-UHFFFAOYSA-N
XLogP1.94
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724104
6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110867383
1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-3-amine
CID 110868064
N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 113092314
6-amino-3-methyl-1H-benzimidazol-2-one
CID 15508437
5-amino-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1H-benzimidazol-2-one
CID 110724212
4-(5-amino-2-oxo-3H-benzimidazol-1-yl)benzenesulfonic acid
CID 18941520
5-amino-3-(2,5-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724108
(1Z)-N-(4-aminophenyl)sulfonyl-4-propan-2-yloxybenzenecarboximidate
CID 56696846
4-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]benzenesulfonamide
CID 86790597
2-(5-amino-2-oxo-3H-benzimidazol-1-yl)-4-methylpentanoic acid
CID 110491444

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one (CID 110724203) is 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one is CC(C)Oc1ccc(S(=O)(=O)n2c(=O)[nH]c3cc(N)ccc32)cc1.
What is the InChIKey of 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one?
The InChIKey is HZKZUHXFKDSHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10(2)23-12-4-6-13(7-5-12)24(21,22)19-15-8-3-11(17)9-14(15)18-16(19)20/h3-10H,17H2,1-2H3,(H,18,20).
What are the key properties of 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one?
6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one has a molecular weight of 347.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-propan-2-yloxyphenyl)sulfonyl-1H-benzimidazol-2-one is sourced from PubChem (CID 110724203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).