4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine

C22H24ClF4N3O2S2 — CID 91576678

IUPAC4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCSCC2)cc1Cl
InChIInChI=1S/C22H24ClF4N3O2S2/c1-15-14-29(20-4-2-16(24)12-18(20)22(25,26)27)6-7-30(15)34(31,32)21-5-3-17(13-19(21)23)28-8-10-33-11-9-28/h2-5,12-13,15H,6-11,14H2,1H3/t15-/m1/s1
InChIKeyRZMZPNHVUMZUJG-OAHLLOKOSA-N
MW538.03 g/mol
LogP4.95
Rot. Bonds4

About 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine

4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine (PubChem CID 91576678) has the molecular formula C22H24ClF4N3O2S2 and a molecular weight of 538.03 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine.

Molecular Properties

Compound Name4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine
PubChem CID91576678
Molecular FormulaC22H24ClF4N3O2S2
Molecular Weight538.03 g/mol
Exact Mass537.09
IUPAC Name4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCSCC2)cc1Cl
InChIInChI=1S/C22H24ClF4N3O2S2/c1-15-14-29(20-4-2-16(24)12-18(20)22(25,26)27)6-7-30(15)34(31,32)21-5-3-17(13-19(21)23)28-8-10-33-11-9-28/h2-5,12-13,15H,6-11,14H2,1H3/t15-/m1/s1
InChIKeyRZMZPNHVUMZUJG-OAHLLOKOSA-N
XLogP4.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline
CID 57418394
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 87494212
4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
CID 91101131
2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole
CID 70824124
(2R)-1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 57418384
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine
CID 57418361
3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid
CID 57418319
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine
CID 57418442
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine
CID 178047184
1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid
CID 68550937
1-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid
CID 68550932
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine
CID 57418370

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine?
The IUPAC name of 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine (CID 91576678) is 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine.
What is the SMILES notation for 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine?
The canonical SMILES for 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCSCC2)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine?
The InChIKey is RZMZPNHVUMZUJG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClF4N3O2S2/c1-15-14-29(20-4-2-16(24)12-18(20)22(25,26)27)6-7-30(15)34(31,32)21-5-3-17(13-19(21)23)28-8-10-33-11-9-28/h2-5,12-13,15H,6-11,14H2,1H3/t15-/m1/s1.
What are the key properties of 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine?
4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine has a molecular weight of 538.03 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine is sourced from PubChem (CID 91576678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).