1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea

C14H14BrN3O3S — CID 1014636

IUPAC1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H14BrN3O3S/c1-10-2-6-12(7-3-10)16-14(19)17-18-22(20,21)13-8-4-11(15)5-9-13/h2-9,18H,1H3,(H2,16,17,19)
InChIKeyNLSXTEFVNBQKPV-UHFFFAOYSA-N
MW384.26 g/mol
LogP2.77
Rot. Bonds4

About 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea

1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea (PubChem CID 1014636) has the molecular formula C14H14BrN3O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea
PubChem CID1014636
Molecular FormulaC14H14BrN3O3S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Name1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H14BrN3O3S/c1-10-2-6-12(7-3-10)16-14(19)17-18-22(20,21)13-8-4-11(15)5-9-13/h2-9,18H,1H3,(H2,16,17,19)
InChIKeyNLSXTEFVNBQKPV-UHFFFAOYSA-N
XLogP2.77
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Bromophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710601
Urea, 1-(4-bromophenyl)-3-(4-methylphenylsulfonyl)-
CID 563035
2-[(4-fluorophenyl)sulfonyl]-N-(3-methylphenyl)hydrazinecarboxamide
CID 841271
N-([(4-bromo-3-methylphenyl)amino]carbonyl)-4-methylbenzenesulfonamide
CID 2375417
1-[Amino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-bromophenyl)urea
CID 10619003
T5723504
CID 5043250
N-(4-bromophenyl)-2-[(4-fluorophenyl)sulfonyl]hydrazinecarboxamide
CID 2955665
2-[(4-bromophenyl)sulfonyl]-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide
CID 1294806
1-(2-Fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]urea
CID 10543900
1-(3-Fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]urea
CID 10758252
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]urea
CID 10829747
N-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylbenzenesulfonamide
CID 16459989

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea (CID 1014636) is 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea?
The InChIKey is NLSXTEFVNBQKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3S/c1-10-2-6-12(7-3-10)16-14(19)17-18-22(20,21)13-8-4-11(15)5-9-13/h2-9,18H,1H3,(H2,16,17,19).
What are the key properties of 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea?
1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea has a molecular weight of 384.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)sulfonylamino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 1014636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).