3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid

C19H22N2O6S2 — CID 3263059

IUPAC3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H22N2O6S2/c1-14-8-9-16(13-18(14)29(26,27)21-10-3-2-4-11-21)20-28(24,25)17-7-5-6-15(12-17)19(22)23/h5-9,12-13,20H,2-4,10-11H2,1H3,(H,22,23)
InChIKeyYMLMYXBVDNYSSC-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.67
Rot. Bonds6

About 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid

3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid (PubChem CID 3263059) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
PubChem CID3263059
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H22N2O6S2/c1-14-8-9-16(13-18(14)29(26,27)21-10-3-2-4-11-21)20-28(24,25)17-7-5-6-15(12-17)19(22)23/h5-9,12-13,20H,2-4,10-11H2,1H3,(H,22,23)
InChIKeyYMLMYXBVDNYSSC-UHFFFAOYSA-N
XLogP2.67
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
CID 3917866
3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
2,3,5,6-tetramethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3914905
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
3-[(4-bromophenyl)sulfamoyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4691629
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98405237
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
3-[(4-methyl-3-morpholin-4-ylsulfinylphenyl)sulfamoyl]benzoic acid
CID 135242432
4-(2-methoxyethoxy)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 30867486
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713260
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid (CID 3263059) is 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The InChIKey is YMLMYXBVDNYSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-14-8-9-16(13-18(14)29(26,27)21-10-3-2-4-11-21)20-28(24,25)17-7-5-6-15(12-17)19(22)23/h5-9,12-13,20H,2-4,10-11H2,1H3,(H,22,23).
What are the key properties of 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 3263059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).