N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide

C21H27FN2O4S2 — CID 45352232

IUPACN-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(O)COc2ccc(F)cc2)nc1
InChIInChI=1S/C21H27FN2O4S2/c1-24(17-5-3-2-4-6-17)30(26,27)20-11-12-21(23-13-20)29-15-18(25)14-28-19-9-7-16(22)8-10-19/h7-13,17-18,25H,2-6,14-15H2,1H3
InChIKeyXSHRYUNDXXIUFN-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.71
Rot. Bonds9

About N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide

N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide (PubChem CID 45352232) has the molecular formula C21H27FN2O4S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide
PubChem CID45352232
Molecular FormulaC21H27FN2O4S2
Molecular Weight454.59 g/mol
Exact Mass454.14
IUPAC NameN-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(O)COc2ccc(F)cc2)nc1
InChIInChI=1S/C21H27FN2O4S2/c1-24(17-5-3-2-4-6-17)30(26,27)20-11-12-21(23-13-20)29-15-18(25)14-28-19-9-7-16(22)8-10-19/h7-13,17-18,25H,2-6,14-15H2,1H3
InChIKeyXSHRYUNDXXIUFN-UHFFFAOYSA-N
XLogP3.71
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide
CID 154861439
N-cyclohexyl-6-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-N-methylpyridine-3-sulfonamide
CID 7491212
N-cyclohexyl-N-methyl-6-[2-(4-methylphenoxy)ethylsulfanyl]pyridine-3-sulfonamide
CID 7491182
6-[2-hydroxy-3-(4-propanoylphenoxy)propyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 24578403
(2S)-2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 25312465
2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-N-propan-2-ylacetamide
CID 7774946
N-cyclohexyl-N-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-sulfonamide
CID 7778877
ethyl N-[2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]acetyl]carbamate
CID 7774962
N-cyclohexyl-N-methyl-6-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpyridine-3-sulfonamide
CID 7491214
6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide
CID 24530973
(2R)-1-(4-fluorophenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108813
6-[(E)-4-amino-3-cyano-2-oxopent-3-enyl]sulfanyl-N-cyclohexyl-N-methylpyridine-3-sulfonamide
CID 16617457

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide?
The IUPAC name of N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide (CID 45352232) is N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide?
The canonical SMILES for N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(O)COc2ccc(F)cc2)nc1.
What is the InChIKey of N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide?
The InChIKey is XSHRYUNDXXIUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S2/c1-24(17-5-3-2-4-6-17)30(26,27)20-11-12-21(23-13-20)29-15-18(25)14-28-19-9-7-16(22)8-10-19/h7-13,17-18,25H,2-6,14-15H2,1H3.
What are the key properties of N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide?
N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide has a molecular weight of 454.59 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 45352232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).