3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid

C19H20ClNO4S — CID 2405944

IUPAC3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H20ClNO4S/c20-17-7-6-16(19(22)23)13-18(17)26(24,25)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23)
InChIKeyCPMOTDIYUBEEAI-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.68
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid

3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid (PubChem CID 2405944) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid
PubChem CID2405944
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H20ClNO4S/c20-17-7-6-16(19(22)23)13-18(17)26(24,25)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23)
InChIKeyCPMOTDIYUBEEAI-UHFFFAOYSA-N
XLogP3.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
CID 767893
4-Chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-Chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1070198
3-(Azepane-1-sulfonyl)-4-chloro-benzoic acid
CID 2318451
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
3-(Benzylsulfamoyl)-4-chlorobenzoic acid
CID 683830
4-Chloro-3-(piperidine-1-sulfonyl)-benzoic acid
CID 767899
4-Chloro-3-(morpholine-4-sulfonyl)benzoic acid
CID 767900
4-{[(4-Chlorobenzoyl)oxy]imino}-1-(phenylsulfonyl)piperidine
CID 1479958
4-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
5-[4-(Benzenesulfonyl)piperazin-1-yl]sulfonyl-2-chlorobenzoic acid
CID 16286769

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid (CID 2405944) is 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid?
The InChIKey is CPMOTDIYUBEEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c20-17-7-6-16(19(22)23)13-18(17)26(24,25)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23).
What are the key properties of 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid?
3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid has a molecular weight of 393.89 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorobenzoic acid is sourced from PubChem (CID 2405944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).