1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea

C20H18BrN3O3S — CID 140590159

IUPAC1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H18BrN3O3S/c1-24(20(25)22-16-7-3-2-4-8-16)18-12-10-17(11-13-18)23-28(26,27)19-9-5-6-15(21)14-19/h2-14,23H,1H3,(H,22,25)
InChIKeyCCYOQAYXIDEDQR-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.92
Rot. Bonds5

About 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea

1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea (PubChem CID 140590159) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea
PubChem CID140590159
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H18BrN3O3S/c1-24(20(25)22-16-7-3-2-4-8-16)18-12-10-17(11-13-18)23-28(26,27)19-9-5-6-15(21)14-19/h2-14,23H,1H3,(H,22,25)
InChIKeyCCYOQAYXIDEDQR-UHFFFAOYSA-N
XLogP4.92
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
4-(benzenesulfonamido)-N-(3-bromophenyl)benzamide
CID 24643343
3-[(3-bromophenyl)sulfonylamino]-N-methylbenzamide
CID 31580763
3-[(3,4-dimethylphenyl)sulfamoyl]-N-methyl-N-phenylbenzamide
CID 109065745
3-bromo-N-[4-(propan-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 26966432
3-bromo-N-naphthalen-2-ylbenzenesulfonamide
CID 7938660
3-(benzenesulfonyl)-N-(3-bromophenyl)benzenesulfonamide
CID 1310237
3-[(3-aminophenyl)sulfonylamino]-N-[4-(dimethylamino)phenyl]-N-methylbenzamide
CID 67665242
4-[(3-bromophenyl)sulfonylamino]-N-(2-methoxyphenyl)benzamide
CID 26979377
N-[4-[[4-(N-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986157
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881610
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea (CID 140590159) is 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea is CN(C(=O)Nc1ccccc1)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea?
The InChIKey is CCYOQAYXIDEDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-24(20(25)22-16-7-3-2-4-8-16)18-12-10-17(11-13-18)23-28(26,27)19-9-5-6-15(21)14-19/h2-14,23H,1H3,(H,22,25).
What are the key properties of 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea?
1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea has a molecular weight of 460.35 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromophenyl)sulfonylamino]phenyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 140590159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).