1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea

C27H23ClN4O4S — CID 12967430

IUPAC1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)N(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H23ClN4O4S/c1-37(35,36)25-10-6-5-9-24(25)19-11-15-22(16-12-19)30-27(34)32(23-7-3-2-4-8-23)31-26(33)29-21-17-13-20(28)14-18-21/h2-18H,1H3,(H,30,34)(H2,29,31,33)
InChIKeyKBPSVCYOJHSTHE-UHFFFAOYSA-N
MW535.03 g/mol
LogP6.19
Rot. Bonds5

About 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea

1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea (PubChem CID 12967430) has the molecular formula C27H23ClN4O4S and a molecular weight of 535.03 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea
PubChem CID12967430
Molecular FormulaC27H23ClN4O4S
Molecular Weight535.03 g/mol
Exact Mass534.11
IUPAC Name1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)N(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H23ClN4O4S/c1-37(35,36)25-10-6-5-9-24(25)19-11-15-22(16-12-19)30-27(34)32(23-7-3-2-4-8-23)31-26(33)29-21-17-13-20(28)14-18-21/h2-18H,1H3,(H,30,34)(H2,29,31,33)
InChIKeyKBPSVCYOJHSTHE-UHFFFAOYSA-N
XLogP6.19
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.03
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
1-(4-chlorophenyl)-3-(N-phenylanilino)urea
CID 4149546
1-amino-3-(4-chlorophenyl)-1-phenylurea
CID 174468778
1-(4-chlorophenyl)-3-[4-(N-propan-2-ylanilino)phenyl]urea
CID 2359267
N-[4-(2-methylsulfonylphenyl)phenyl]-2-(phenylcarbamoylamino)hexanamide
CID 10184271
3-(4-chlorophenyl)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(phenylcarbamoylamino)urea
CID 1497964
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide
CID 90935283
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
1-[N-(benzenesulfonyl)anilino]-3-phenylurea
CID 146401707
1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71139051
2-(4-chlorophenyl)-N-phenylbenzamide
CID 102340259

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea?
The IUPAC name of 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea (CID 12967430) is 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea.
What is the SMILES notation for 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea?
The canonical SMILES for 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)N(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea?
The InChIKey is KBPSVCYOJHSTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4S/c1-37(35,36)25-10-6-5-9-24(25)19-11-15-22(16-12-19)30-27(34)32(23-7-3-2-4-8-23)31-26(33)29-21-17-13-20(28)14-18-21/h2-18H,1H3,(H,30,34)(H2,29,31,33).
What are the key properties of 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea?
1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea has a molecular weight of 535.03 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)carbamoylamino]-3-[4-(2-methylsulfonylphenyl)phenyl]-1-phenylurea is sourced from PubChem (CID 12967430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).