5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid

C17H17NO6S2 — CID 137383002

IUPAC5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESCCSc1cc(S(=O)(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)ccc1C
InChIInChI=1S/C17H17NO6S2/c1-3-25-15-9-14(5-4-10(15)2)26(23,24)18-13-7-11(16(19)20)6-12(8-13)17(21)22/h4-9,18H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAYGCFPXNZZHSFT-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.30
Rot. Bonds7

About 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid

5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid (PubChem CID 137383002) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid
PubChem CID137383002
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Name5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESCCSc1cc(S(=O)(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)ccc1C
InChIInChI=1S/C17H17NO6S2/c1-3-25-15-9-14(5-4-10(15)2)26(23,24)18-13-7-11(16(19)20)6-12(8-13)17(21)22/h4-9,18H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAYGCFPXNZZHSFT-UHFFFAOYSA-N
XLogP3.30
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22774942
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 21022811
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid
CID 71671368
diethyl 5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzene-1,3-dicarboxylate
CID 22773004
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 57015804
diethyl 5-[(3,4-dimethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773009
N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697049

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid (CID 137383002) is 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid is CCSc1cc(S(=O)(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)ccc1C.
What is the InChIKey of 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is AYGCFPXNZZHSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2/c1-3-25-15-9-14(5-4-10(15)2)26(23,24)18-13-7-11(16(19)20)6-12(8-13)17(21)22/h4-9,18H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid?
5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 137383002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).