1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine

C18H20ClF3N2O2S — CID 143593343

IUPAC1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine
SMILESC[C@H]1C=C(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)C=C(C(F)(F)F)C1
InChIInChI=1S/C18H20ClF3N2O2S/c1-13-10-14(18(20,21)22)12-15(11-13)27(25,26)24-8-6-23(7-9-24)17-5-3-2-4-16(17)19/h2-5,11-13H,6-10H2,1H3/t13-/m1/s1
InChIKeyANOIYVWWWTUKON-CYBMUJFWSA-N
MW420.88 g/mol
LogP4.20
Rot. Bonds3

About 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine

1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine (PubChem CID 143593343) has the molecular formula C18H20ClF3N2O2S and a molecular weight of 420.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine
PubChem CID143593343
Molecular FormulaC18H20ClF3N2O2S
Molecular Weight420.88 g/mol
Exact Mass420.09
IUPAC Name1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine
SMILESC[C@H]1C=C(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)C=C(C(F)(F)F)C1
InChIInChI=1S/C18H20ClF3N2O2S/c1-13-10-14(18(20,21)22)12-15(11-13)27(25,26)24-8-6-23(7-9-24)17-5-3-2-4-16(17)19/h2-5,11-13H,6-10H2,1H3/t13-/m1/s1
InChIKeyANOIYVWWWTUKON-CYBMUJFWSA-N
XLogP4.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 849895
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CID 888594
1-(Benzylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 2971275
1-(2-Chlorophenyl)-4-(cyclopropylsulfonyl)piperazine
CID 45504946
1-(2-Chlorophenyl)-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 3863840
1-[(2-Chlorophenyl)methylsulfonyl]-4-(2-fluorophenyl)piperazine
CID 4541422
1-[(4-Chlorophenyl)methylsulfonyl]-4-(4-fluorophenyl)piperazine
CID 7346205
1-[(3-Chlorobenzyl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 17741014
1-(3-Chlorophenyl)-4-[(4-fluorobenzyl)sulfonyl]piperazine
CID 17741081
1-(3-Chlorophenyl)-4-[(2-fluorobenzyl)sulfonyl]piperazine
CID 17741165
1-[(2-Chloro-6-fluorobenzyl)sulfonyl]-4-phenylpiperazine
CID 17741402

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine?
The IUPAC name of 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine (CID 143593343) is 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine?
The canonical SMILES for 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine is C[C@H]1C=C(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)C=C(C(F)(F)F)C1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine?
The InChIKey is ANOIYVWWWTUKON-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20ClF3N2O2S/c1-13-10-14(18(20,21)22)12-15(11-13)27(25,26)24-8-6-23(7-9-24)17-5-3-2-4-16(17)19/h2-5,11-13H,6-10H2,1H3/t13-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine?
1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine has a molecular weight of 420.88 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[(3R)-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfonylpiperazine is sourced from PubChem (CID 143593343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).