1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine

C20H20ClF3N2O4S — CID 46633503

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H20ClF3N2O4S/c21-17-3-2-15(12-16(17)20(22,23)24)31(27,28)26-7-5-25(6-8-26)13-14-1-4-18-19(11-14)30-10-9-29-18/h1-4,11-12H,5-10,13H2
InChIKeyYNSPEBVMEHBOJE-UHFFFAOYSA-N
MW476.90 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine (PubChem CID 46633503) has the molecular formula C20H20ClF3N2O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
PubChem CID46633503
Molecular FormulaC20H20ClF3N2O4S
Molecular Weight476.90 g/mol
Exact Mass476.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H20ClF3N2O4S/c21-17-3-2-15(12-16(17)20(22,23)24)31(27,28)26-7-5-25(6-8-26)13-14-1-4-18-19(11-14)30-10-9-29-18/h1-4,11-12H,5-10,13H2
InChIKeyYNSPEBVMEHBOJE-UHFFFAOYSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686570
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 60523569
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 26943535
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27635164
8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4976241
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine (CID 46633503) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine?
The InChIKey is YNSPEBVMEHBOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S/c21-17-3-2-15(12-16(17)20(22,23)24)31(27,28)26-7-5-25(6-8-26)13-14-1-4-18-19(11-14)30-10-9-29-18/h1-4,11-12H,5-10,13H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine has a molecular weight of 476.90 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine is sourced from PubChem (CID 46633503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).