1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea

C20H18BrN3O3S — CID 39829886

IUPAC1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C20H18BrN3O3S/c1-14-7-12-19(18(21)13-14)28(26,27)24-17-10-8-16(9-11-17)23-20(25)22-15-5-3-2-4-6-15/h2-13,24H,1H3,(H2,22,23,25)
InChIKeyVTGBVPCDKGWJNU-UHFFFAOYSA-N
MW460.35 g/mol
LogP5.20
Rot. Bonds5

About 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea

1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea (PubChem CID 39829886) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
PubChem CID39829886
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C20H18BrN3O3S/c1-14-7-12-19(18(21)13-14)28(26,27)24-17-10-8-16(9-11-17)23-20(25)22-15-5-3-2-4-6-15/h2-13,24H,1H3,(H2,22,23,25)
InChIKeyVTGBVPCDKGWJNU-UHFFFAOYSA-N
XLogP5.20
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 35506281
N-(4-aminophenyl)-2-bromo-4-methylbenzenesulfonamide
CID 43602585
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
2-hydroxy-4-methyl-N-phenylbenzenesulfonamide
CID 173356701
2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide
CID 90068343
1-[2-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615685
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314
2-bromo-N-(4-bromo-3-fluorophenyl)-4-methylbenzenesulfonamide
CID 65436218
2,4-dibromo-N-(3-methylphenyl)benzenesulfonamide
CID 47257416
2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 103878560
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)urea
CID 4830051
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea (CID 39829886) is 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)c(Br)c1.
What is the InChIKey of 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea?
The InChIKey is VTGBVPCDKGWJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-14-7-12-19(18(21)13-14)28(26,27)24-17-10-8-16(9-11-17)23-20(25)22-15-5-3-2-4-6-15/h2-13,24H,1H3,(H2,22,23,25).
What are the key properties of 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea?
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea has a molecular weight of 460.35 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea is sourced from PubChem (CID 39829886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).