2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid

C11H12BrNO7S — CID 78907344

IUPAC2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H12BrNO7S/c1-20-8-3-2-6(12)4-9(8)21(18,19)13-7(11(16)17)5-10(14)15/h2-4,7,13H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyYVPSURSOTPWFIX-UHFFFAOYSA-N
MW382.19 g/mol
LogP0.66
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid

2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid (PubChem CID 78907344) has the molecular formula C11H12BrNO7S and a molecular weight of 382.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
PubChem CID78907344
Molecular FormulaC11H12BrNO7S
Molecular Weight382.19 g/mol
Exact Mass380.95
IUPAC Name2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H12BrNO7S/c1-20-8-3-2-6(12)4-9(8)21(18,19)13-7(11(16)17)5-10(14)15/h2-4,7,13H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyYVPSURSOTPWFIX-UHFFFAOYSA-N
XLogP0.66
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)sulfonylamino]pentanoic acid
CID 43631274
(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]hexanoic acid
CID 104934669
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid
CID 42080975
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439126
(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115177
(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 112733144
(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61142085
4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43092547
ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 5018434
5-bromo-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 113318211
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
N'-(5-bromo-2-methoxyphenyl)sulfonylpropanehydrazide
CID 8505522

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid (CID 78907344) is 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid is COc1ccc(Br)cc1S(=O)(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid?
The InChIKey is YVPSURSOTPWFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO7S/c1-20-8-3-2-6(12)4-9(8)21(18,19)13-7(11(16)17)5-10(14)15/h2-4,7,13H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid?
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid has a molecular weight of 382.19 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 78907344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).