N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

C20H22N4O4S — CID 6492933

IUPACN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(C)(=O)=O
InChIInChI=1S/C20H22N4O4S/c1-5-12-24(29(4,27)28)16-9-6-14(7-10-16)19(25)21-15-8-11-17-18(13-15)23(3)20(26)22(17)2/h5-11,13H,1,12H2,2-4H3,(H,21,25)
InChIKeyHBYDIJJKVXGKJO-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.08
Rot. Bonds6

About N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (PubChem CID 6492933) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
PubChem CID6492933
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(C)(=O)=O
InChIInChI=1S/C20H22N4O4S/c1-5-12-24(29(4,27)28)16-9-6-14(7-10-16)19(25)21-15-8-11-17-18(13-15)23(3)20(26)22(17)2/h5-11,13H,1,12H2,2-4H3,(H,21,25)
InChIKeyHBYDIJJKVXGKJO-UHFFFAOYSA-N
XLogP2.08
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (CID 6492933) is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(C)(=O)=O.
What is the InChIKey of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The InChIKey is HBYDIJJKVXGKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-5-12-24(29(4,27)28)16-9-6-14(7-10-16)19(25)21-15-8-11-17-18(13-15)23(3)20(26)22(17)2/h5-11,13H,1,12H2,2-4H3,(H,21,25).
What are the key properties of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide has a molecular weight of 414.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is sourced from PubChem (CID 6492933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).