1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea

C19H23N5O4S — CID 166209374

IUPAC1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C19H23N5O4S/c1-5-29(27,28)22-15-8-6-13(10-12(15)2)20-18(25)21-14-7-9-16-17(11-14)24(4)19(26)23(16)3/h6-11,22H,5H2,1-4H3,(H2,20,21,25)
InChIKeyOXCMLHXNVNFDJG-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.59
Rot. Bonds5

About 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea (PubChem CID 166209374) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea
PubChem CID166209374
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C19H23N5O4S/c1-5-29(27,28)22-15-8-6-13(10-12(15)2)20-18(25)21-14-7-9-16-17(11-14)24(4)19(26)23(16)3/h6-11,22H,5H2,1-4H3,(H2,20,21,25)
InChIKeyOXCMLHXNVNFDJG-UHFFFAOYSA-N
XLogP2.59
TPSA114.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(2-ethylphenyl)urea
CID 56790026
2-(cyclopropylmethylamino)-N-[4-(ethylsulfonylamino)-3-methylphenyl]acetamide
CID 119739287
2-amino-N-[4-(ethylsulfonylamino)-3-methylphenyl]acetamide;hydrochloride
CID 119298074
N-[4-(ethylsulfonylamino)-3-methylphenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55947174
N-[4-(ethylsulfonylamino)-3-methylphenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 55948695
4-ethoxy-N-[4-(ethylsulfonylamino)-3-methylphenyl]benzamide
CID 55948187
4-(benzimidazol-1-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]benzamide
CID 55948832
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]benzamide
CID 55947681
1-amino-N-[4-(ethylsulfonylamino)-3-methylphenyl]cyclohexane-1-carboxamide
CID 119298093
N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 55947553
5-acetamido-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(methanesulfonamido)benzamide
CID 56579538
2-amino-N-[4-(ethylsulfonylamino)-3-methylphenyl]-2-methylpentanamide
CID 119739311

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea?
The IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea (CID 166209374) is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea.
What is the SMILES notation for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea?
The canonical SMILES for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea is CCS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C.
What is the InChIKey of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea?
The InChIKey is OXCMLHXNVNFDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-5-29(27,28)22-15-8-6-13(10-12(15)2)20-18(25)21-14-7-9-16-17(11-14)24(4)19(26)23(16)3/h6-11,22H,5H2,1-4H3,(H2,20,21,25).
What are the key properties of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea?
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea has a molecular weight of 417.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-(ethylsulfonylamino)-3-methylphenyl]urea is sourced from PubChem (CID 166209374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).