2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride

C15H13BrClNO3S — CID 50889560

IUPAC2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
SMILESCC(C(=O)Cl)N(c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO3S/c1-11(15(17)19)18(13-5-3-2-4-6-13)22(20,21)14-9-7-12(16)8-10-14/h2-11H,1H3
InChIKeyOZTPPIOWMVGHRF-UHFFFAOYSA-N
MW402.70 g/mol
LogP3.80
Rot. Bonds5

About 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride

2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride (PubChem CID 50889560) has the molecular formula C15H13BrClNO3S and a molecular weight of 402.70 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
PubChem CID50889560
Molecular FormulaC15H13BrClNO3S
Molecular Weight402.70 g/mol
Exact Mass400.95
IUPAC Name2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
SMILESCC(C(=O)Cl)N(c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO3S/c1-11(15(17)19)18(13-5-3-2-4-6-13)22(20,21)14-9-7-12(16)8-10-14/h2-11H,1H3
InChIKeyOZTPPIOWMVGHRF-UHFFFAOYSA-N
XLogP3.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.70
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride
CID 50890108
2-[(4-bromophenyl)sulfonyl-naphthalen-2-ylamino]propanoyl chloride
CID 50893823
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50892781
2-(N-(2,5-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50889608
2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride
CID 50895034
2-(N-(4-acetamidophenyl)sulfonylanilino)propanoic acid
CID 50889074
2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride
CID 50889175

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride (CID 50889560) is 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride is CC(C(=O)Cl)N(c1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride?
The InChIKey is OZTPPIOWMVGHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3S/c1-11(15(17)19)18(13-5-3-2-4-6-13)22(20,21)14-9-7-12(16)8-10-14/h2-11H,1H3.
What are the key properties of 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride?
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride has a molecular weight of 402.70 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride is sourced from PubChem (CID 50889560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).