2-[N-(benzenesulfonyl)-4-bromoanilino]acetate

C14H11BrNO4S- — CID 7329873

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]acetate
SMILESO=C([O-])CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12BrNO4S/c15-11-6-8-12(9-7-11)16(10-14(17)18)21(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)/p-1
InChIKeyGVGQYKZSEMZUKZ-UHFFFAOYSA-M
MW369.22 g/mol
LogP1.39
Rot. Bonds5

About 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate

2-[N-(benzenesulfonyl)-4-bromoanilino]acetate (PubChem CID 7329873) has the molecular formula C14H11BrNO4S- and a molecular weight of 369.22 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]acetate
PubChem CID7329873
Molecular FormulaC14H11BrNO4S-
Molecular Weight369.22 g/mol
Exact Mass367.96
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]acetate
SMILESO=C([O-])CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12BrNO4S/c15-11-6-8-12(9-7-11)16(10-14(17)18)21(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)/p-1
InChIKeyGVGQYKZSEMZUKZ-UHFFFAOYSA-M
XLogP1.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-4-bromoanilino]acetamide
CID 1099916
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2-bromophenyl)acetamide
CID 43891619
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 40899188
2-[(4-bromophenyl)sulfonyl-(carboxylatomethyl)amino]acetate
CID 2321785
2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
CID 7317037
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]benzamide
CID 126032170
2-(N-(4-bromophenyl)sulfonyl-4-fluoroanilino)acetamide
CID 50890571
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(3-methoxypropyl)acetamide
CID 30169579
N-(4-bromophenyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 1289283
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43915486

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate (CID 7329873) is 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate is O=C([O-])CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate?
The InChIKey is GVGQYKZSEMZUKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12BrNO4S/c15-11-6-8-12(9-7-11)16(10-14(17)18)21(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)/p-1.
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate?
2-[N-(benzenesulfonyl)-4-bromoanilino]acetate has a molecular weight of 369.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]acetate is sourced from PubChem (CID 7329873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).