5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one

C16H17N3O4S — CID 110721858

IUPAC5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one
SMILESCOc1ccc(C)cc1S(=O)(=O)n1c(=O)n(C)c2ccc(N)cc21
InChIInChI=1S/C16H17N3O4S/c1-10-4-7-14(23-3)15(8-10)24(21,22)19-13-9-11(17)5-6-12(13)18(2)16(19)20/h4-9H,17H2,1-3H3
InChIKeyGUIKRFJMDHFAGN-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.48
Rot. Bonds3

About 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one

5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one (PubChem CID 110721858) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one
PubChem CID110721858
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one
SMILESCOc1ccc(C)cc1S(=O)(=O)n1c(=O)n(C)c2ccc(N)cc21
InChIInChI=1S/C16H17N3O4S/c1-10-4-7-14(23-3)15(8-10)24(21,22)19-13-9-11(17)5-6-12(13)18(2)16(19)20/h4-9H,17H2,1-3H3
InChIKeyGUIKRFJMDHFAGN-UHFFFAOYSA-N
XLogP1.48
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one?
The IUPAC name of 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one (CID 110721858) is 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one is COc1ccc(C)cc1S(=O)(=O)n1c(=O)n(C)c2ccc(N)cc21.
What is the InChIKey of 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one?
The InChIKey is GUIKRFJMDHFAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10-4-7-14(23-3)15(8-10)24(21,22)19-13-9-11(17)5-6-12(13)18(2)16(19)20/h4-9H,17H2,1-3H3.
What are the key properties of 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one?
5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one has a molecular weight of 347.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-methoxy-5-methylphenyl)sulfonyl-1-methylbenzimidazol-2-one is sourced from PubChem (CID 110721858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).