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

C19H21ClN2OS — CID 2200941

IUPAC[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C19H21ClN2OS/c1-21-10-12-22(13-11-21)19(23)16-4-2-15(3-5-16)14-24-18-8-6-17(20)7-9-18/h2-9H,10-14H2,1H3
InChIKeyYHZWZMLROKXOTC-UHFFFAOYSA-N
MW360.91 g/mol
LogP4.02
Rot. Bonds4

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

[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 2200941) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID2200941
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C19H21ClN2OS/c1-21-10-12-22(13-11-21)19(23)16-4-2-15(3-5-16)14-24-18-8-6-17(20)7-9-18/h2-9H,10-14H2,1H3
InChIKeyYHZWZMLROKXOTC-UHFFFAOYSA-N
XLogP4.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 2200941) is [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YHZWZMLROKXOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-21-10-12-22(13-11-21)19(23)16-4-2-15(3-5-16)14-24-18-8-6-17(20)7-9-18/h2-9H,10-14H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 360.91 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2200941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).