[2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone

C20H23ClN2O2S — CID 1043991

IUPAC[2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC[C@H](O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C20H23ClN2O2S/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23/h3-8,13-14,24H,9-12H2,1-2H3/t14-/m0/s1
InChIKeyXHCDZVYXZIGXKH-AWEZNQCLSA-N
MW390.94 g/mol
LogP3.93
Rot. Bonds4

About [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone

[2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1043991) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1043991
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name[2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC[C@H](O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C20H23ClN2O2S/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23/h3-8,13-14,24H,9-12H2,1-2H3/t14-/m0/s1
InChIKeyXHCDZVYXZIGXKH-AWEZNQCLSA-N
XLogP3.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
CID 3022126
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 51059922
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
CID 78842575
[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 12834765
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 24624421
1-(5-chloro-2-phenylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 120512319
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
CID 55778718

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 1043991) is [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is C[C@H](O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1.
What is the InChIKey of [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XHCDZVYXZIGXKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23/h3-8,13-14,24H,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
[2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 390.94 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1043991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).