1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate

C18H22F6N2O6S — CID 89480803

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1
InChIInChI=1S/C18H22F6N2O6S/c1-30-12-3-4-13(31-2)14(9-12)33(28,29)25-10-11-5-7-26(8-6-11)16(27)32-15(17(19,20)21)18(22,23)24/h3-4,9,11,15,25H,5-8,10H2,1-2H3
InChIKeyLRTLNSFVNRTAKL-UHFFFAOYSA-N
MW508.44 g/mol
LogP3.32
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 89480803) has the molecular formula C18H22F6N2O6S and a molecular weight of 508.44 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID89480803
Molecular FormulaC18H22F6N2O6S
Molecular Weight508.44 g/mol
Exact Mass508.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1
InChIInChI=1S/C18H22F6N2O6S/c1-30-12-3-4-13(31-2)14(9-12)33(28,29)25-10-11-5-7-26(8-6-11)16(27)32-15(17(19,20)21)18(22,23)24/h3-4,9,11,15,25H,5-8,10H2,1-2H3
InChIKeyLRTLNSFVNRTAKL-UHFFFAOYSA-N
XLogP3.32
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate with MolForge

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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-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
2,5-dimethoxy-N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]benzenesulfonamide
CID 53103803
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 95571348
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 90567703
N-[(1-acetylpiperidin-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 110736220
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 27664736
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
CID 112991875
2,4-dimethoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521198
2,5-dimethoxy-N-(2-methyl-2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112504854

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate (CID 89480803) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate is COc1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LRTLNSFVNRTAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O6S/c1-30-12-3-4-13(31-2)14(9-12)33(28,29)25-10-11-5-7-26(8-6-11)16(27)32-15(17(19,20)21)18(22,23)24/h3-4,9,11,15,25H,5-8,10H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 508.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 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-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).