(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid

C10H12BrNO6S — CID 146127658

IUPAC(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c(Br)c1
InChIInChI=1S/C10H12BrNO6S/c1-18-6-2-3-9(7(11)4-6)19(16,17)12-5-8(13)10(14)15/h2-4,8,12-13H,5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyMWRZPHXLUXPQGS-QMMMGPOBSA-N
MW354.18 g/mol
LogP0.18
Rot. Bonds6

About (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid

(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 146127658) has the molecular formula C10H12BrNO6S and a molecular weight of 354.18 g/mol. Its IUPAC name is (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID146127658
Molecular FormulaC10H12BrNO6S
Molecular Weight354.18 g/mol
Exact Mass352.96
IUPAC Name(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c(Br)c1
InChIInChI=1S/C10H12BrNO6S/c1-18-6-2-3-9(7(11)4-6)19(16,17)12-5-8(13)10(14)15/h2-4,8,12-13H,5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyMWRZPHXLUXPQGS-QMMMGPOBSA-N
XLogP0.18
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165859
(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935846
3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165035
(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
N-(2-aminoethyl)-2-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 120706199
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
CID 120713433
3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168147
3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138031774
3-[(4-bromophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168161
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 79027133
2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 62666374

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid (CID 146127658) is (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid is COc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c(Br)c1.
What is the InChIKey of (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is MWRZPHXLUXPQGS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12BrNO6S/c1-18-6-2-3-9(7(11)4-6)19(16,17)12-5-8(13)10(14)15/h2-4,8,12-13H,5H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid?
(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 354.18 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 146127658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).