(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid

C11H14BrNO7S — CID 104935846

IUPAC(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCOc1cc(Br)c(S(=O)(=O)NC[C@H](O)C(=O)O)cc1OC
InChIInChI=1S/C11H14BrNO7S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)13-5-7(14)11(15)16/h3-4,7,13-14H,5H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyJPDSJNMPJUPHLL-ZETCQYMHSA-N
MW384.20 g/mol
LogP0.19
Rot. Bonds7

About (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid

(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 104935846) has the molecular formula C11H14BrNO7S and a molecular weight of 384.20 g/mol. Its IUPAC name is (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID104935846
Molecular FormulaC11H14BrNO7S
Molecular Weight384.20 g/mol
Exact Mass382.97
IUPAC Name(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCOc1cc(Br)c(S(=O)(=O)NC[C@H](O)C(=O)O)cc1OC
InChIInChI=1S/C11H14BrNO7S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)13-5-7(14)11(15)16/h3-4,7,13-14H,5H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyJPDSJNMPJUPHLL-ZETCQYMHSA-N
XLogP0.19
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 146127658
(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165859
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755913
3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165035
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide
CID 60599468
methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213748
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-N-ethylpropanamide
CID 9190128
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 55697852
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid (CID 104935846) is (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid is COc1cc(Br)c(S(=O)(=O)NC[C@H](O)C(=O)O)cc1OC.
What is the InChIKey of (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is JPDSJNMPJUPHLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14BrNO7S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)13-5-7(14)11(15)16/h3-4,7,13-14H,5H2,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid?
(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 384.20 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 104935846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).