N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide

C19H25ClFN3O6S2 — CID 158942779

IUPACN-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide
SMILESCS(=O)(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F.CS(N)(=O)=O
InChIInChI=1S/C18H20ClFN2O4S.CH5NO2S/c1-27(23,24)22-17-6-7-25-10-13(17)11-26-18-5-2-12(8-15(18)20)16-4-3-14(19)9-21-16;1-5(2,3)4/h2-5,8-9,13,17,22H,6-7,10-11H2,1H3;1H3,(H2,2,3,4)
InChIKeyJKLNXMODMALURC-UHFFFAOYSA-N
MW510.01 g/mol
LogP1.78
Rot. Bonds6

About N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide

N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide (PubChem CID 158942779) has the molecular formula C19H25ClFN3O6S2 and a molecular weight of 510.01 g/mol. Its IUPAC name is N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide
PubChem CID158942779
Molecular FormulaC19H25ClFN3O6S2
Molecular Weight510.01 g/mol
Exact Mass509.09
IUPAC NameN-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide
SMILESCS(=O)(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F.CS(N)(=O)=O
InChIInChI=1S/C18H20ClFN2O4S.CH5NO2S/c1-27(23,24)22-17-6-7-25-10-13(17)11-26-18-5-2-12(8-15(18)20)16-4-3-14(19)9-21-16;1-5(2,3)4/h2-5,8-9,13,17,22H,6-7,10-11H2,1H3;1H3,(H2,2,3,4)
InChIKeyJKLNXMODMALURC-UHFFFAOYSA-N
XLogP1.78
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4S)-3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide
CID 70818798
N-[(3S,4R)-3-[[2-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70819016
N-[3-[[4-(3-fluoro-5-hydroxy-2-pyridinyl)phenoxy]methyl]oxan-4-yl]methanesulfonamide
CID 123645223
N-[(3R,4S)-4-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-3-yl]ethanesulfonamide
CID 70818750
N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 70819490
[(3R,4R)-3-[[4-(5-chloro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]carbamic acid
CID 70819480
5-chloro-2-[4-[[(3'R)-3-(cyclopropylmethylsulfonyl)spiro[bicyclo[1.1.0]but-1-ene-4,4'-oxane]-3'-yl]methoxy]-3-fluorophenyl]pyridine
CID 144526729
N-[3-[[4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]cyclopropanesulfonamide
CID 70818848
N-[(3R,4S)-3-[[4-[(4-chloropyrazol-1-yl)methyl]phenoxy]methyl]oxan-4-yl]methanesulfonamide
CID 86709107
N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70819027
tert-butyl N-[3-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-4-yl]carbamate
CID 86709080
N-[(3R,4S)-3-[[4-(5-fluoropyrimidin-2-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
CID 70818604

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide?
The IUPAC name of N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide (CID 158942779) is N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide.
What is the SMILES notation for N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide?
The canonical SMILES for N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide is CS(=O)(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F.CS(N)(=O)=O.
What is the InChIKey of N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide?
The InChIKey is JKLNXMODMALURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4S.CH5NO2S/c1-27(23,24)22-17-6-7-25-10-13(17)11-26-18-5-2-12(8-15(18)20)16-4-3-14(19)9-21-16;1-5(2,3)4/h2-5,8-9,13,17,22H,6-7,10-11H2,1H3;1H3,(H2,2,3,4).
What are the key properties of N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide?
N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide has a molecular weight of 510.01 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(5-chloro-2-pyridinyl)-2-fluorophenoxy]methyl]oxan-4-yl]methanesulfonamide;methanesulfonamide is sourced from PubChem (CID 158942779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).