6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one

C15H15N3O3S — CID 110867420

IUPAC6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one
SMILESCc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H15N3O3S/c1-10-7-14-13(8-12(10)16)17-15(19)18(14)22(20,21)9-11-5-3-2-4-6-11/h2-8H,9,16H2,1H3,(H,17,19)
InChIKeyXJRLBTLQBBCCBQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.60
Rot. Bonds3

About 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one

6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one (PubChem CID 110867420) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one
PubChem CID110867420
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one
SMILESCc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H15N3O3S/c1-10-7-14-13(8-12(10)16)17-15(19)18(14)22(20,21)9-11-5-3-2-4-6-11/h2-8H,9,16H2,1H3,(H,17,19)
InChIKeyXJRLBTLQBBCCBQ-UHFFFAOYSA-N
XLogP1.60
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.60
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

3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one
CID 134815279
2-[(5-amino-6-methyl-2-oxo-3H-benzimidazol-1-yl)sulfonyl]benzonitrile
CID 110867465
6-amino-5-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110867383
6-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1H-benzimidazol-2-one
CID 110867400
5-amino-3-benzoyl-6-methyl-1H-benzimidazol-2-one
CID 110867224
4-benzylsulfonyl-2-methylaniline
CID 81182009
1-benzylsulfonyl-2-iodoindole
CID 146689945
3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one
CID 8932842
5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
CID 110724104
ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
CID 110867315
6-amino-3-(2-phenylethyl)-1H-benzimidazol-2-one
CID 110491478
6-amino-3-(2,4-dichlorobenzoyl)-5-methyl-1H-benzimidazol-2-one
CID 110867323

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one (CID 110867420) is 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one is Cc1cc2c(cc1N)[nH]c(=O)n2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one?
The InChIKey is XJRLBTLQBBCCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10-7-14-13(8-12(10)16)17-15(19)18(14)22(20,21)9-11-5-3-2-4-6-11/h2-8H,9,16H2,1H3,(H,17,19).
What are the key properties of 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one?
6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one has a molecular weight of 317.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-benzylsulfonyl-5-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 110867420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).