N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide

C27H36F2N4O3S — CID 166097448

IUPACN-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(NCCc2cc(F)ccc2F)CC1)c1ccc(N2CCC3(CCOC3)CC2)nc1
InChIInChI=1S/C27H36F2N4O3S/c28-21-1-7-25(29)20(17-21)9-13-30-22-2-4-23(5-3-22)32-37(34,35)24-6-8-26(31-18-24)33-14-10-27(11-15-33)12-16-36-19-27/h1,6-8,17-18,22-23,30,32H,2-5,9-16,19H2
InChIKeyDZJZPCZIFXELFE-UHFFFAOYSA-N
MW534.67 g/mol
LogP3.79
Rot. Bonds8

About N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide

N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide (PubChem CID 166097448) has the molecular formula C27H36F2N4O3S and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide
PubChem CID166097448
Molecular FormulaC27H36F2N4O3S
Molecular Weight534.67 g/mol
Exact Mass534.25
IUPAC NameN-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(NCCc2cc(F)ccc2F)CC1)c1ccc(N2CCC3(CCOC3)CC2)nc1
InChIInChI=1S/C27H36F2N4O3S/c28-21-1-7-25(29)20(17-21)9-13-30-22-2-4-23(5-3-22)32-37(34,35)24-6-8-26(31-18-24)33-14-10-27(11-15-33)12-16-36-19-27/h1,6-8,17-18,22-23,30,32H,2-5,9-16,19H2
InChIKeyDZJZPCZIFXELFE-UHFFFAOYSA-N
XLogP3.79
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide (CID 166097448) is N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide is O=S(=O)(NC1CCC(NCCc2cc(F)ccc2F)CC1)c1ccc(N2CCC3(CCOC3)CC2)nc1.
What is the InChIKey of N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide?
The InChIKey is DZJZPCZIFXELFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O3S/c28-21-1-7-25(29)20(17-21)9-13-30-22-2-4-23(5-3-22)32-37(34,35)24-6-8-26(31-18-24)33-14-10-27(11-15-33)12-16-36-19-27/h1,6-8,17-18,22-23,30,32H,2-5,9-16,19H2.
What are the key properties of N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide?
N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide has a molecular weight of 534.67 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,5-difluorophenyl)ethylamino]cyclohexyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 166097448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).