1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea

C19H16BrN3O3S — CID 987995

IUPAC1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrN3O3S/c20-14-6-8-17(9-7-14)23-27(25,26)18-12-10-16(11-13-18)22-19(24)21-15-4-2-1-3-5-15/h1-13,23H,(H2,21,22,24)
InChIKeyYSCXMOPJQOVZSR-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.89
Rot. Bonds5

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

1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea (PubChem CID 987995) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea
PubChem CID987995
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrN3O3S/c20-14-6-8-17(9-7-14)23-27(25,26)18-12-10-16(11-13-18)22-19(24)21-15-4-2-1-3-5-15/h1-13,23H,(H2,21,22,24)
InChIKeyYSCXMOPJQOVZSR-UHFFFAOYSA-N
XLogP4.89
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea (CID 987995) is 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea?
The InChIKey is YSCXMOPJQOVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c20-14-6-8-17(9-7-14)23-27(25,26)18-12-10-16(11-13-18)22-19(24)21-15-4-2-1-3-5-15/h1-13,23H,(H2,21,22,24).
What are the key properties of 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea?
1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea has a molecular weight of 446.33 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-phenylurea is sourced from PubChem (CID 987995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).