3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid

C12H17NO6S — CID 103153533

IUPAC3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
SMILESCOc1cccc(S(=O)(=O)NCC(CC(=O)O)OC)c1
InChIInChI=1S/C12H17NO6S/c1-18-9-4-3-5-11(6-9)20(16,17)13-8-10(19-2)7-12(14)15/h3-6,10,13H,7-8H2,1-2H3,(H,14,15)
InChIKeySSOVHBYFQVQMBK-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.46
Rot. Bonds8

About 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid

3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid (PubChem CID 103153533) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
PubChem CID103153533
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
SMILESCOc1cccc(S(=O)(=O)NCC(CC(=O)O)OC)c1
InChIInChI=1S/C12H17NO6S/c1-18-9-4-3-5-11(6-9)20(16,17)13-8-10(19-2)7-12(14)15/h3-6,10,13H,7-8H2,1-2H3,(H,14,15)
InChIKeySSOVHBYFQVQMBK-UHFFFAOYSA-N
XLogP0.46
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153478
4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 106831575
N-(3-amino-2-methylpropyl)-3-methoxybenzenesulfonamide
CID 115271577
2-hydroxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 107835264
N-(2-ethyl-4-hydroxybutyl)-3-methoxybenzenesulfonamide
CID 81259105
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81258228
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-3-methoxybenzenesulfonamide
CID 95367533
N-(2-cyclohexyl-2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 56764321
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid
CID 103153446

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid (CID 103153533) is 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid is COc1cccc(S(=O)(=O)NCC(CC(=O)O)OC)c1.
What is the InChIKey of 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid?
The InChIKey is SSOVHBYFQVQMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-18-9-4-3-5-11(6-9)20(16,17)13-8-10(19-2)7-12(14)15/h3-6,10,13H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid?
3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 103153533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).