4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide

C18H16BrN3O3S — CID 90554568

IUPAC4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=C1NCCN1c1ccc(C#CCNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrN3O3S/c19-15-5-9-17(10-6-15)26(24,25)21-11-1-2-14-3-7-16(8-4-14)22-13-12-20-18(22)23/h3-10,21H,11-13H2,(H,20,23)
InChIKeyJUHFWIXQCWDFQY-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.31
Rot. Bonds4

About 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide

4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 90554568) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID90554568
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=C1NCCN1c1ccc(C#CCNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrN3O3S/c19-15-5-9-17(10-6-15)26(24,25)21-11-1-2-14-3-7-16(8-4-14)22-13-12-20-18(22)23/h3-10,21H,11-13H2,(H,20,23)
InChIKeyJUHFWIXQCWDFQY-UHFFFAOYSA-N
XLogP2.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554569
2-methoxy-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554610
(E)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-2-phenylethenesulfonamide
CID 90554600
(E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide
CID 90554630
4-fluoro-N-[3-(4-fluorophenyl)prop-2-ynyl]benzenesulfonamide
CID 90552730
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553974
3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553993
3,5-dimethyl-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90552376
4-methyl-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzenesulfonamide
CID 46680409
N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]adamantane-1-carboxamide
CID 90552360
3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554101
N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide
CID 90552512

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 90554568) is 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide is O=C1NCCN1c1ccc(C#CCNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is JUHFWIXQCWDFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c19-15-5-9-17(10-6-15)26(24,25)21-11-1-2-14-3-7-16(8-4-14)22-13-12-20-18(22)23/h3-10,21H,11-13H2,(H,20,23).
What are the key properties of 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 434.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90554568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).