6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one

C16H17N3O4S — CID 110867400

IUPAC6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one
SMILESCOc1ccc(C)cc1S(=O)(=O)n1c(=O)[nH]c2cc(N)c(C)cc21
InChIInChI=1S/C16H17N3O4S/c1-9-4-5-14(23-3)15(6-9)24(21,22)19-13-7-10(2)11(17)8-12(13)18-16(19)20/h4-8H,17H2,1-3H3,(H,18,20)
InChIKeyQLVBZORIKPBGTH-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.77
Rot. Bonds3

About 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one

6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one (PubChem CID 110867400) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one
PubChem CID110867400
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one
SMILESCOc1ccc(C)cc1S(=O)(=O)n1c(=O)[nH]c2cc(N)c(C)cc21
InChIInChI=1S/C16H17N3O4S/c1-9-4-5-14(23-3)15(6-9)24(21,22)19-13-7-10(2)11(17)8-12(13)18-16(19)20/h4-8H,17H2,1-3H3,(H,18,20)
InChIKeyQLVBZORIKPBGTH-UHFFFAOYSA-N
XLogP1.77
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.77
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-(2,5-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724108
2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile
CID 110867465
5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one
CID 110721858
6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione
CID 20786533
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one
CID 110867420
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
5-amino-3-(4-methylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724096
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 167493621
5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724104
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one (CID 110867400) is 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one is COc1ccc(C)cc1S(=O)(=O)n1c(=O)[nH]c2cc(N)c(C)cc21.
What is the InChIKey of 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one?
The InChIKey is QLVBZORIKPBGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9-4-5-14(23-3)15(6-9)24(21,22)19-13-7-10(2)11(17)8-12(13)18-16(19)20/h4-8H,17H2,1-3H3,(H,18,20).
What are the key properties of 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one?
6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one has a molecular weight of 347.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 110867400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).