3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid

C19H20ClNO2S — CID 122029319

IUPAC3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Sc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H20ClNO2S/c20-16-4-6-17(7-5-16)24-18-8-10-21(11-9-18)13-14-2-1-3-15(12-14)19(22)23/h1-7,12,18H,8-11,13H2,(H,22,23)
InChIKeyNOLZLNUIANYWRY-UHFFFAOYSA-N
MW361.89 g/mol
LogP4.79
Rot. Bonds5

About 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid

3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid (PubChem CID 122029319) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid
PubChem CID122029319
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC Name3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Sc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H20ClNO2S/c20-16-4-6-17(7-5-16)24-18-8-10-21(11-9-18)13-14-2-1-3-15(12-14)19(22)23/h1-7,12,18H,8-11,13H2,(H,22,23)
InChIKeyNOLZLNUIANYWRY-UHFFFAOYSA-N
XLogP4.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid (CID 122029319) is 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(Sc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid?
The InChIKey is NOLZLNUIANYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S/c20-16-4-6-17(7-5-16)24-18-8-10-21(11-9-18)13-14-2-1-3-15(12-14)19(22)23/h1-7,12,18H,8-11,13H2,(H,22,23).
What are the key properties of 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid?
3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid has a molecular weight of 361.89 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).