2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride

C15H12BrCl2NO3S — CID 50890108

IUPAC2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride
SMILESCC(C(=O)Cl)N(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrCl2NO3S/c1-10(15(18)20)19(13-4-2-3-12(17)9-13)23(21,22)14-7-5-11(16)6-8-14/h2-10H,1H3
InChIKeyPIKYUFUKWCSFOW-UHFFFAOYSA-N
MW437.14 g/mol
LogP4.45
Rot. Bonds5

About 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride

2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride (PubChem CID 50890108) has the molecular formula C15H12BrCl2NO3S and a molecular weight of 437.14 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride
PubChem CID50890108
Molecular FormulaC15H12BrCl2NO3S
Molecular Weight437.14 g/mol
Exact Mass434.91
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride
SMILESCC(C(=O)Cl)N(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrCl2NO3S/c1-10(15(18)20)19(13-4-2-3-12(17)9-13)23(21,22)14-7-5-11(16)6-8-14/h2-10H,1H3
InChIKeyPIKYUFUKWCSFOW-UHFFFAOYSA-N
XLogP4.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.14
LogP ≤ 54.45
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)propanoyl chloride
CID 50889560
2-[(4-bromophenyl)sulfonyl-naphthalen-2-ylamino]propanoyl chloride
CID 50893823
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
CID 50890421
(2S)-2-(3-chloro-N-naphthalen-2-ylsulfonylanilino)-N-hydroxypropanamide
CID 72945615
(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate
CID 7393700
2-(N-(2,5-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50889608
2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride
CID 50895034
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoic acid
CID 7393703
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
4-bromo-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 61068098
N-(4-bromophenyl)-2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034977

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride (CID 50890108) is 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride is CC(C(=O)Cl)N(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride?
The InChIKey is PIKYUFUKWCSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO3S/c1-10(15(18)20)19(13-4-2-3-12(17)9-13)23(21,22)14-7-5-11(16)6-8-14/h2-10H,1H3.
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride?
2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride has a molecular weight of 437.14 g/mol, XLogP of 4.45, 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)sulfonyl-3-chloroanilino)propanoyl chloride is sourced from PubChem (CID 50890108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).