4-bromo-2-(2-methylsulfonylethylamino)benzoic acid

C10H12BrNO4S — CID 114907175

IUPAC4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
SMILESCS(=O)(=O)CCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-17(15,16)5-4-12-9-6-7(11)2-3-8(9)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyNFACPVSMKQQACU-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.60
Rot. Bonds5

About 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid

4-bromo-2-(2-methylsulfonylethylamino)benzoic acid (PubChem CID 114907175) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
PubChem CID114907175
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
SMILESCS(=O)(=O)CCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-17(15,16)5-4-12-9-6-7(11)2-3-8(9)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyNFACPVSMKQQACU-UHFFFAOYSA-N
XLogP1.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylsulfonylethylamino)benzoic acid
CID 62230522
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
5-bromo-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342777
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
CID 60916324
4-bromo-2-ethyl-N-(2-methylsulfonylethyl)aniline
CID 81292858
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
4-bromo-2-(methylamino)benzoic acid
CID 13384102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid (CID 114907175) is 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid is CS(=O)(=O)CCNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid?
The InChIKey is NFACPVSMKQQACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-17(15,16)5-4-12-9-6-7(11)2-3-8(9)10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid?
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylsulfonylethylamino)benzoic acid is sourced from PubChem (CID 114907175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).