N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide

C17H18N4O3S — CID 6894281

IUPACN-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H18N4O3S/c1-12-4-7-14(8-5-12)25(23,24)19-18-11-13-6-9-15-16(10-13)21(3)17(22)20(15)2/h4-11,19H,1-3H3/b18-11+
InChIKeyISFYUOQLELUTES-WOJGMQOQSA-N
MW358.42 g/mol
LogP1.50
Rot. Bonds4

About N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6894281) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6894281
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC NameN-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H18N4O3S/c1-12-4-7-14(8-5-12)25(23,24)19-18-11-13-6-9-15-16(10-13)21(3)17(22)20(15)2/h4-11,19H,1-3H3/b18-11+
InChIKeyISFYUOQLELUTES-WOJGMQOQSA-N
XLogP1.50
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide (CID 6894281) is N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is ISFYUOQLELUTES-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-12-4-7-14(8-5-12)25(23,24)19-18-11-13-6-9-15-16(10-13)21(3)17(22)20(15)2/h4-11,19H,1-3H3/b18-11+.
What are the key properties of N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6894281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).