(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid

C11H13Br2NO4S — CID 81327907

IUPAC(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
SMILESCC[C@@H](NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(=O)O
InChIInChI=1S/C11H13Br2NO4S/c1-3-9(11(15)16)14-19(17,18)10-5-7(12)6(2)4-8(10)13/h4-5,9,14H,3H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyDXBXENKXRQWIMI-SECBINFHSA-N
MW415.10 g/mol
LogP2.66
Rot. Bonds5

About (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid

(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 81327907) has the molecular formula C11H13Br2NO4S and a molecular weight of 415.10 g/mol. Its IUPAC name is (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID81327907
Molecular FormulaC11H13Br2NO4S
Molecular Weight415.10 g/mol
Exact Mass412.89
IUPAC Name(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
SMILESCC[C@@H](NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(=O)O
InChIInChI=1S/C11H13Br2NO4S/c1-3-9(11(15)16)14-19(17,18)10-5-7(12)6(2)4-8(10)13/h4-5,9,14H,3H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyDXBXENKXRQWIMI-SECBINFHSA-N
XLogP2.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.10
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 81319444
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 80708583
2-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43470023
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151
3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide
CID 81327479
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 113318357
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 80708114
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 107326445
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336
(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid (CID 81327907) is (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid is CC[C@@H](NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is DXBXENKXRQWIMI-SECBINFHSA-N. The full InChI is InChI=1S/C11H13Br2NO4S/c1-3-9(11(15)16)14-19(17,18)10-5-7(12)6(2)4-8(10)13/h4-5,9,14H,3H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid?
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 415.10 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 81327907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).