1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate

C19H21F6NO6S — CID 164953315

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)CCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H21F6NO6S/c1-31-15(27)13-2-4-14(5-3-13)33(29,30)11-8-12-6-9-26(10-7-12)17(28)32-16(18(20,21)22)19(23,24)25/h2-5,12,16H,6-11H2,1H3
InChIKeyKVQKMDRWNGMJCH-UHFFFAOYSA-N
MW505.43 g/mol
LogP3.98
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate (PubChem CID 164953315) has the molecular formula C19H21F6NO6S and a molecular weight of 505.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate
PubChem CID164953315
Molecular FormulaC19H21F6NO6S
Molecular Weight505.43 g/mol
Exact Mass505.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)CCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H21F6NO6S/c1-31-15(27)13-2-4-14(5-3-13)33(29,30)11-8-12-6-9-26(10-7-12)17(28)32-16(18(20,21)22)19(23,24)25/h2-5,12,16H,6-11H2,1H3
InChIKeyKVQKMDRWNGMJCH-UHFFFAOYSA-N
XLogP3.98
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate
CID 89480758
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89483571
methyl 4-(2-aminoethylsulfonyl)benzoate
CID 66688215
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 4-[2-[4-[2-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylsulfonyl]phenyl]ethylsulfanyl]ethyl]phenyl]sulfonylethyl]piperidine-1-carboxylate
CID 141091777
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
CID 123284912
methyl 4-(2-methylsulfonylethyl)piperidine-1-carboxylate
CID 71165241
sodium 2-(4-methoxycarbonylphenyl)sulfonylethanesulfonate
CID 139892694

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate (CID 164953315) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate is COC(=O)c1ccc(S(=O)(=O)CCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate?
The InChIKey is KVQKMDRWNGMJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6NO6S/c1-31-15(27)13-2-4-14(5-3-13)33(29,30)11-8-12-6-9-26(10-7-12)17(28)32-16(18(20,21)22)19(23,24)25/h2-5,12,16H,6-11H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate has a molecular weight of 505.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 164953315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).