3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid

C19H22N2O5S — CID 168726490

IUPAC3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C19H22N2O5S/c1-26-18-13-16(19(22)23)7-8-17(18)20-27(24,25)21-11-9-15(10-12-21)14-5-3-2-4-6-14/h2-8,13,15,20H,9-12H2,1H3,(H,22,23)
InChIKeyYOKICGDKOQACCL-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.93
Rot. Bonds6

About 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid

3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid (PubChem CID 168726490) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
PubChem CID168726490
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C19H22N2O5S/c1-26-18-13-16(19(22)23)7-8-17(18)20-27(24,25)21-11-9-15(10-12-21)14-5-3-2-4-6-14/h2-8,13,15,20H,9-12H2,1H3,(H,22,23)
InChIKeyYOKICGDKOQACCL-UHFFFAOYSA-N
XLogP2.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167475401
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
2-methoxy-N-(4-methylphenyl)-5-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 24660961
4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid
CID 167476551
1-tert-butylsulfonyl-4-phenylpiperidine
CID 20680839
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid
CID 61254687
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid (CID 168726490) is 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid?
The InChIKey is YOKICGDKOQACCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-18-13-16(19(22)23)7-8-17(18)20-27(24,25)21-11-9-15(10-12-21)14-5-3-2-4-6-14/h2-8,13,15,20H,9-12H2,1H3,(H,22,23).
What are the key properties of 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid?
3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 168726490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).