1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

C18H18ClF3N2O5S2 — CID 37479505

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1Cl
InChIInChI=1S/C18H18ClF3N2O5S2/c1-29-17-6-5-15(12-16(17)19)31(27,28)24-9-7-23(8-10-24)30(25,26)14-4-2-3-13(11-14)18(20,21)22/h2-6,11-12H,7-10H2,1H3
InChIKeyDGGWBARNKIUKRI-UHFFFAOYSA-N
MW498.93 g/mol
LogP3.06
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 37479505) has the molecular formula C18H18ClF3N2O5S2 and a molecular weight of 498.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID37479505
Molecular FormulaC18H18ClF3N2O5S2
Molecular Weight498.93 g/mol
Exact Mass498.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1Cl
InChIInChI=1S/C18H18ClF3N2O5S2/c1-29-17-6-5-15(12-16(17)19)31(27,28)24-9-7-23(8-10-24)30(25,26)14-4-2-3-13(11-14)18(20,21)22/h2-6,11-12H,7-10H2,1H3
InChIKeyDGGWBARNKIUKRI-UHFFFAOYSA-N
XLogP3.06
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.93
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26735843
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
6-(3-chloro-4-methoxyphenyl)sulfonyl-2,2-difluoro-6-azaspiro[2.5]octane
CID 126851681
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43872812
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 37479505) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is DGGWBARNKIUKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O5S2/c1-29-17-6-5-15(12-16(17)19)31(27,28)24-9-7-23(8-10-24)30(25,26)14-4-2-3-13(11-14)18(20,21)22/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 498.93 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 37479505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).