1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate

C16H18F6N2O4S — CID 89480812

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18F6N2O4S/c17-15(18,19)13(16(20,21)22)28-14(25)24-8-6-11(7-9-24)10-23-29(26,27)12-4-2-1-3-5-12/h1-5,11,13,23H,6-10H2
InChIKeyPTZVPXSJIZTYAZ-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.31
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate (PubChem CID 89480812) has the molecular formula C16H18F6N2O4S and a molecular weight of 448.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
PubChem CID89480812
Molecular FormulaC16H18F6N2O4S
Molecular Weight448.39 g/mol
Exact Mass448.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18F6N2O4S/c17-15(18,19)13(16(20,21)22)28-14(25)24-8-6-11(7-9-24)10-23-29(26,27)12-4-2-1-3-5-12/h1-5,11,13,23H,6-10H2
InChIKeyPTZVPXSJIZTYAZ-UHFFFAOYSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89483571
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-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480803
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate
CID 164953315
N-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]benzenesulfonamide
CID 3444645
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate
CID 89480758
N-[(1-prop-1-en-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 123149437
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate
CID 126505715
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119647023
2-[4-(benzenesulfonamidomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 68813718

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate (CID 89480812) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate?
The InChIKey is PTZVPXSJIZTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O4S/c17-15(18,19)13(16(20,21)22)28-14(25)24-8-6-11(7-9-24)10-23-29(26,27)12-4-2-1-3-5-12/h1-5,11,13,23H,6-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate has a molecular weight of 448.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89480812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).