1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate

C18H21F6N3O5S — CID 89480758

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)NCCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H21F6N3O5S/c19-17(20,21)15(18(22,23)24)32-16(29)27-9-6-11(7-10-27)5-8-26-14(28)12-1-3-13(4-2-12)33(25,30)31/h1-4,11,15H,5-10H2,(H,26,28)(H2,25,30,31)
InChIKeyKLZYDCPPUHHNQA-UHFFFAOYSA-N
MW505.44 g/mol
LogP2.80
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 89480758) has the molecular formula C18H21F6N3O5S and a molecular weight of 505.44 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID89480758
Molecular FormulaC18H21F6N3O5S
Molecular Weight505.44 g/mol
Exact Mass505.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)NCCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H21F6N3O5S/c19-17(20,21)15(18(22,23)24)32-16(29)27-9-6-11(7-10-27)5-8-26-14(28)12-1-3-13(4-2-12)33(25,30)31/h1-4,11,15H,5-10H2,(H,26,28)(H2,25,30,31)
InChIKeyKLZYDCPPUHHNQA-UHFFFAOYSA-N
XLogP2.80
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate (CID 89480758) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate is NS(=O)(=O)c1ccc(C(=O)NCCC2CCN(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-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is KLZYDCPPUHHNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N3O5S/c19-17(20,21)15(18(22,23)24)32-16(29)27-9-6-11(7-10-27)5-8-26-14(28)12-1-3-13(4-2-12)33(25,30)31/h1-4,11,15H,5-10H2,(H,26,28)(H2,25,30,31).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 505.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-sulfamoylbenzoyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).