4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid

C12H16ClNO6S — CID 103153478

IUPAC4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
SMILESCOc1ccc(S(=O)(=O)NCC(CC(=O)O)OC)cc1Cl
InChIInChI=1S/C12H16ClNO6S/c1-19-8(5-12(15)16)7-14-21(17,18)9-3-4-11(20-2)10(13)6-9/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyNYIGFYNZCVWJMC-UHFFFAOYSA-N
MW337.78 g/mol
LogP1.12
Rot. Bonds8

About 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid

4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid (PubChem CID 103153478) has the molecular formula C12H16ClNO6S and a molecular weight of 337.78 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
PubChem CID103153478
Molecular FormulaC12H16ClNO6S
Molecular Weight337.78 g/mol
Exact Mass337.04
IUPAC Name4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
SMILESCOc1ccc(S(=O)(=O)NCC(CC(=O)O)OC)cc1Cl
InChIInChI=1S/C12H16ClNO6S/c1-19-8(5-12(15)16)7-14-21(17,18)9-3-4-11(20-2)10(13)6-9/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyNYIGFYNZCVWJMC-UHFFFAOYSA-N
XLogP1.12
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 103153533
3-chloro-4-methoxy-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 37498470
3-chloro-N-(3-ethyl-2-hydroxypentyl)-4-methoxybenzenesulfonamide
CID 103835165
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
CID 103835507
4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 106831575
3-chloro-N-[2-(diethylamino)propyl]-4-methoxybenzenesulfonamide
CID 112502230
4-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153584
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 49244513
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174031
3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90496345
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 7354928

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid (CID 103153478) is 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid is COc1ccc(S(=O)(=O)NCC(CC(=O)O)OC)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid?
The InChIKey is NYIGFYNZCVWJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO6S/c1-19-8(5-12(15)16)7-14-21(17,18)9-3-4-11(20-2)10(13)6-9/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid?
4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid has a molecular weight of 337.78 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).