5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid

C13H17NO7S2 — CID 102552943

IUPAC5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H17NO7S2/c1-21-11-4-3-8(7-9(11)12(15)16)23(19,20)14-10(13(17)18)5-6-22-2/h3-4,7,10,14H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBBXVFOIOIFPCBO-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.88
Rot. Bonds9

About 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid

5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid (PubChem CID 102552943) has the molecular formula C13H17NO7S2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
PubChem CID102552943
Molecular FormulaC13H17NO7S2
Molecular Weight363.41 g/mol
Exact Mass363.04
IUPAC Name5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CCSC)C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H17NO7S2/c1-21-11-4-3-8(7-9(11)12(15)16)23(19,20)14-10(13(17)18)5-6-22-2/h3-4,7,10,14H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBBXVFOIOIFPCBO-UHFFFAOYSA-N
XLogP0.88
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
5-[[(2R)-1-amino-1-oxobutan-2-yl]sulfamoyl]-2-methoxybenzoic acid
CID 146133028
2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525950
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047

Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid (CID 102552943) is 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)NC(CCSC)C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid?
The InChIKey is BBXVFOIOIFPCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7S2/c1-21-11-4-3-8(7-9(11)12(15)16)23(19,20)14-10(13(17)18)5-6-22-2/h3-4,7,10,14H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid?
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid has a molecular weight of 363.41 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 102552943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).