1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea

C15H17BrN4O5S2 — CID 162655147

IUPAC1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H17BrN4O5S2/c16-11-1-3-12(4-2-11)19-15(21)18-9-10-26(22,23)20-13-5-7-14(8-6-13)27(17,24)25/h1-8,20H,9-10H2,(H2,17,24,25)(H2,18,19,21)
InChIKeyJYJRCFANFXWVAO-UHFFFAOYSA-N
MW477.36 g/mol
LogP1.66
Rot. Bonds7

About 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea

1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea (PubChem CID 162655147) has the molecular formula C15H17BrN4O5S2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
PubChem CID162655147
Molecular FormulaC15H17BrN4O5S2
Molecular Weight477.36 g/mol
Exact Mass475.98
IUPAC Name1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H17BrN4O5S2/c16-11-1-3-12(4-2-11)19-15(21)18-9-10-26(22,23)20-13-5-7-14(8-6-13)27(17,24)25/h1-8,20H,9-10H2,(H2,17,24,25)(H2,18,19,21)
InChIKeyJYJRCFANFXWVAO-UHFFFAOYSA-N
XLogP1.66
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea (CID 162655147) is 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea is NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
The InChIKey is JYJRCFANFXWVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O5S2/c16-11-1-3-12(4-2-11)19-15(21)18-9-10-26(22,23)20-13-5-7-14(8-6-13)27(17,24)25/h1-8,20H,9-10H2,(H2,17,24,25)(H2,18,19,21).
What are the key properties of 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea?
1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea has a molecular weight of 477.36 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea is sourced from PubChem (CID 162655147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).