3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid

C19H21ClN2O4S — CID 46292374

IUPAC3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C19H21ClN2O4S/c1-13-5-4-10-22(12-13)17-9-8-14(19(23)24)11-16(17)21-27(25,26)18-7-3-2-6-15(18)20/h2-3,6-9,11,13,21H,4-5,10,12H2,1H3,(H,23,24)
InChIKeyYCKIEVALHXRUHX-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.08
Rot. Bonds5

About 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid

3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 46292374) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
PubChem CID46292374
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C19H21ClN2O4S/c1-13-5-4-10-22(12-13)17-9-8-14(19(23)24)11-16(17)21-27(25,26)18-7-3-2-6-15(18)20/h2-3,6-9,11,13,21H,4-5,10,12H2,1H3,(H,23,24)
InChIKeyYCKIEVALHXRUHX-UHFFFAOYSA-N
XLogP4.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92888037
3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292378
3-[(3-fluorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292372
3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 92866738
3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292370
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
2-chloro-N-[6-(3-methylpiperidin-1-yl)pyridazin-3-yl]benzenesulfonamide
CID 113045122
2-chloro-N-(2-methylphenyl)-5-[(3R)-3-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 41368476
3-[(3,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766874
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
CID 94830564

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid (CID 46292374) is 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid is CC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)C1.
What is the InChIKey of 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is YCKIEVALHXRUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-13-5-4-10-22(12-13)17-9-8-14(19(23)24)11-16(17)21-27(25,26)18-7-3-2-6-15(18)20/h2-3,6-9,11,13,21H,4-5,10,12H2,1H3,(H,23,24).
What are the key properties of 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 408.91 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 46292374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).