(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid

C11H12ClNO7S — CID 112733144

IUPAC(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid
SMILESCOc1cc(Cl)ccc1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H12ClNO7S/c1-20-8-4-6(12)2-3-9(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)/t7-/m0/s1
InChIKeyRETNCXVAYUFRCX-ZETCQYMHSA-N
MW337.74 g/mol
LogP0.55
Rot. Bonds7

About (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid

(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid (PubChem CID 112733144) has the molecular formula C11H12ClNO7S and a molecular weight of 337.74 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid
PubChem CID112733144
Molecular FormulaC11H12ClNO7S
Molecular Weight337.74 g/mol
Exact Mass337.00
IUPAC Name(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid
SMILESCOc1cc(Cl)ccc1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H12ClNO7S/c1-20-8-4-6(12)2-3-9(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)/t7-/m0/s1
InChIKeyRETNCXVAYUFRCX-ZETCQYMHSA-N
XLogP0.55
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478089
(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]butanedioic acid
CID 154863455
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 43244846
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344
(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62697684
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936690
4-chloro-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 115477790
4-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 50876121
2-[(2,4-dimethoxyphenyl)sulfonylamino]pentanoic acid
CID 43631181
4-chloro-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 43501996
2-[(2-chlorophenyl)sulfonylamino]butanedioic acid
CID 71628754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid (CID 112733144) is (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid is COc1cc(Cl)ccc1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid?
The InChIKey is RETNCXVAYUFRCX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClNO7S/c1-20-8-4-6(12)2-3-9(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)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid?
(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid has a molecular weight of 337.74 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 112733144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).