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

C15H15N3O3S — CID 110724104

IUPAC5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(N)cc32)cc1C
InChIInChI=1S/C15H15N3O3S/c1-9-3-5-12(7-10(9)2)22(20,21)18-14-8-11(16)4-6-13(14)17-15(18)19/h3-8H,16H2,1-2H3,(H,17,19)
InChIKeyDVOIUOMNJKOWAY-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.77
Rot. Bonds2

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

5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one (PubChem CID 110724104) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
PubChem CID110724104
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(N)cc32)cc1C
InChIInChI=1S/C15H15N3O3S/c1-9-3-5-12(7-10(9)2)22(20,21)18-14-8-11(16)4-6-13(14)17-15(18)19/h3-8H,16H2,1-2H3,(H,17,19)
InChIKeyDVOIUOMNJKOWAY-UHFFFAOYSA-N
XLogP1.77
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one (CID 110724104) is 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one is Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(N)cc32)cc1C.
What is the InChIKey of 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one?
The InChIKey is DVOIUOMNJKOWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9-3-5-12(7-10(9)2)22(20,21)18-14-8-11(16)4-6-13(14)17-15(18)19/h3-8H,16H2,1-2H3,(H,17,19).
What are the key properties of 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one?
5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one has a molecular weight of 317.37 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one is sourced from PubChem (CID 110724104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).