2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid

C17H16BrNO6S — CID 50894338

IUPAC2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
SMILESO=C(O)CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO6S/c18-12-7-9-13(10-8-12)26(24,25)19(11-3-6-16(20)21)15-5-2-1-4-14(15)17(22)23/h1-2,4-5,7-10H,3,6,11H2,(H,20,21)(H,22,23)
InChIKeyMYYYJOMBTXIROF-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.21
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid

2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid (PubChem CID 50894338) has the molecular formula C17H16BrNO6S and a molecular weight of 442.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
PubChem CID50894338
Molecular FormulaC17H16BrNO6S
Molecular Weight442.29 g/mol
Exact Mass440.99
IUPAC Name2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
SMILESO=C(O)CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO6S/c18-12-7-9-13(10-8-12)26(24,25)19(11-3-6-16(20)21)15-5-2-1-4-14(15)17(22)23/h1-2,4-5,7-10H,3,6,11H2,(H,20,21)(H,22,23)
InChIKeyMYYYJOMBTXIROF-UHFFFAOYSA-N
XLogP3.21
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
CID 50893880
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid
CID 138042034
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid (CID 50894338) is 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid is O=C(O)CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid?
The InChIKey is MYYYJOMBTXIROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6S/c18-12-7-9-13(10-8-12)26(24,25)19(11-3-6-16(20)21)15-5-2-1-4-14(15)17(22)23/h1-2,4-5,7-10H,3,6,11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid?
2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid has a molecular weight of 442.29 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid is sourced from PubChem (CID 50894338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).