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

C36H40Cl2F2N4O8S2 — CID 70818798

IUPACN-[(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
SMILESCS(=O)(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F.CS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1F
InChIInChI=1S/2C18H20ClFN2O4S/c2*1-27(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/h2*2-5,8-9,13,17,22H,6-7,10-11H2,1H3/t13-,17+;/m1./s1
InChIKeyBPOQQYFVVYUWAR-YNDBEVAQSA-N
MW829.77 g/mol
LogP5.75
Rot. Bonds12

About 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

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 (PubChem CID 70818798) has the molecular formula C36H40Cl2F2N4O8S2 and a molecular weight of 829.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70818798
Molecular FormulaC36H40Cl2F2N4O8S2
Molecular Weight829.77 g/mol
Exact Mass828.16
IUPAC NameN-[(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
SMILESCS(=O)(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F.CS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1F
InChIInChI=1S/2C18H20ClFN2O4S/c2*1-27(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/h2*2-5,8-9,13,17,22H,6-7,10-11H2,1H3/t13-,17+;/m1./s1
InChIKeyBPOQQYFVVYUWAR-YNDBEVAQSA-N
XLogP5.75
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.77
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F.CS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-c2ccc(Cl)cn2)cc1F.
What is the InChIKey of 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?
The InChIKey is BPOQQYFVVYUWAR-YNDBEVAQSA-N. The full InChI is InChI=1S/2C18H20ClFN2O4S/c2*1-27(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/h2*2-5,8-9,13,17,22H,6-7,10-11H2,1H3/t13-,17+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 829.77 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70818798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).