[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone

C20H22ClNOS — CID 1153922

IUPAC[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H22ClNOS/c1-15-10-12-22(13-11-15)20(23)17-4-2-16(3-5-17)14-24-19-8-6-18(21)7-9-19/h2-9,15H,10-14H2,1H3
InChIKeyGGJOUERPEMZCOT-UHFFFAOYSA-N
MW359.92 g/mol
LogP5.50
Rot. Bonds4

About [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone

[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 1153922) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID1153922
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC Name[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H22ClNOS/c1-15-10-12-22(13-11-15)20(23)17-4-2-16(3-5-17)14-24-19-8-6-18(21)7-9-19/h2-9,15H,10-14H2,1H3
InChIKeyGGJOUERPEMZCOT-UHFFFAOYSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 3277297
(4-Chlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 587190
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-phenylsulfanylethylamino)methyl]piperidin-1-yl]methanone
CID 146025790
1-(4-{[(4-Methylphenyl)thio]methyl}benzoyl)piperidine
CID 961997
(2-Chlorophenyl)(1,4-thiazinan-4-yl)methanone
CID 2804981
Benzamide, 4-methyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl]-
CID 3821210
1-(4-{[(4-Chlorophenyl)thio]methyl}benzoyl)pyrrolidine
CID 875414
1-Azepanyl-[4-[(phenylthio)methyl]phenyl]methanone
CID 883022
1-Ethyl-4-(4-{[(4-methylphenyl)thio]methyl}benzoyl)piperazine
CID 1253433
(4-Chlorophenyl)(4-{[(4-chlorophenyl)sulfanyl]methyl}-4-hydroxypiperidino)methanone
CID 1489028
(4-Chlorophenyl)-[4-[[(2,4-dichlorophenyl)thio]methyl]-4-hydroxy-1-piperidinyl]methanone
CID 1489029
1-(4-{[(4-Chlorophenyl)thio]methyl}benzoyl)-4-methylpiperazine
CID 2200941

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone (CID 1153922) is [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is GGJOUERPEMZCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNOS/c1-15-10-12-22(13-11-15)20(23)17-4-2-16(3-5-17)14-24-19-8-6-18(21)7-9-19/h2-9,15H,10-14H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 359.92 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 1153922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).