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

C11H14BrNO7S — CID 80755913

IUPAC(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(Br)c(S(=O)(=O)N[C@H](CO)C(=O)O)cc1OC
InChIInChI=1S/C11H14BrNO7S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)13-7(5-14)11(15)16/h3-4,7,13-14H,5H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyNQRUZISKEHFPME-SSDOTTSWSA-N
MW384.20 g/mol
LogP0.19
Rot. Bonds7

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

(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 80755913) has the molecular formula C11H14BrNO7S and a molecular weight of 384.20 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID80755913
Molecular FormulaC11H14BrNO7S
Molecular Weight384.20 g/mol
Exact Mass382.97
IUPAC Name(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(Br)c(S(=O)(=O)N[C@H](CO)C(=O)O)cc1OC
InChIInChI=1S/C11H14BrNO7S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)13-7(5-14)11(15)16/h3-4,7,13-14H,5H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyNQRUZISKEHFPME-SSDOTTSWSA-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

2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43245212
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-N-ethylpropanamide
CID 9190128
(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935846
(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142027
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate
CID 96535948
2-bromo-4,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 9185824
2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 9185826
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid (CID 80755913) is (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid is COc1cc(Br)c(S(=O)(=O)N[C@H](CO)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is NQRUZISKEHFPME-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14BrNO7S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)13-7(5-14)11(15)16/h3-4,7,13-14H,5H2,1-2H3,(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid?
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-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 (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80755913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).