N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide

C27H37FN4O3S — CID 166097348

IUPACN-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(NCCc2ccccc2F)CC1)c1ccc(N2CCC3(CCCO3)CC2)nc1
InChIInChI=1S/C27H37FN4O3S/c28-25-5-2-1-4-21(25)12-16-29-22-6-8-23(9-7-22)31-36(33,34)24-10-11-26(30-20-24)32-17-14-27(15-18-32)13-3-19-35-27/h1-2,4-5,10-11,20,22-23,29,31H,3,6-9,12-19H2
InChIKeyRYBANBLDTHFWLY-UHFFFAOYSA-N
MW516.68 g/mol
LogP3.79
Rot. Bonds8

About N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide

N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide (PubChem CID 166097348) has the molecular formula C27H37FN4O3S and a molecular weight of 516.68 g/mol. Its IUPAC name is N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide
PubChem CID166097348
Molecular FormulaC27H37FN4O3S
Molecular Weight516.68 g/mol
Exact Mass516.26
IUPAC NameN-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(NCCc2ccccc2F)CC1)c1ccc(N2CCC3(CCCO3)CC2)nc1
InChIInChI=1S/C27H37FN4O3S/c28-25-5-2-1-4-21(25)12-16-29-22-6-8-23(9-7-22)31-36(33,34)24-10-11-26(30-20-24)32-17-14-27(15-18-32)13-3-19-35-27/h1-2,4-5,10-11,20,22-23,29,31H,3,6-9,12-19H2
InChIKeyRYBANBLDTHFWLY-UHFFFAOYSA-N
XLogP3.79
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Fluorobenzyl)-N-(2-Methylpropyl)-6-{[1-(Methylsulfonyl)piperidin-4-Yl]amino}pyridine-3-Sulfonamide
CID 86277915
5-morpholin-4-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridin-2-amine
CID 2998893
5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine
CID 90314196
US10752623, Example 12
CID 146421695
6-[(1-benzylpiperidin-4-yl)amino]-N,N-diethylpyridine-3-sulfonamide
CID 4963680
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 2464449
US9656955, Example 494
CID 90406303
N-(1-benzylpiperidin-4-yl)-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 4783952
3-morpholin-4-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 1214479
4-fluoro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 17463217
4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 24993696
6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide
CID 42623464

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide (CID 166097348) is N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide is O=S(=O)(NC1CCC(NCCc2ccccc2F)CC1)c1ccc(N2CCC3(CCCO3)CC2)nc1.
What is the InChIKey of N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide?
The InChIKey is RYBANBLDTHFWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O3S/c28-25-5-2-1-4-21(25)12-16-29-22-6-8-23(9-7-22)31-36(33,34)24-10-11-26(30-20-24)32-17-14-27(15-18-32)13-3-19-35-27/h1-2,4-5,10-11,20,22-23,29,31H,3,6-9,12-19H2.
What are the key properties of N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide?
N-[4-[2-(2-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide has a molecular weight of 516.68 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-fluorophenyl)ethylamino]cyclohexyl]-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 166097348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).