N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide

C17H21ClFN3O4S — CID 140632603

IUPACN-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCOC1COc1ccc(-n2cc(Cl)cn2)cc1F
InChIInChI=1S/C17H21ClFN3O4S/c1-2-27(23,24)21-15-4-3-7-25-17(15)11-26-16-6-5-13(8-14(16)19)22-10-12(18)9-20-22/h5-6,8-10,15,17,21H,2-4,7,11H2,1H3
InChIKeyCCQHARJMWVZFEF-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.53
Rot. Bonds7

About N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide

N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide (PubChem CID 140632603) has the molecular formula C17H21ClFN3O4S and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide
PubChem CID140632603
Molecular FormulaC17H21ClFN3O4S
Molecular Weight417.89 g/mol
Exact Mass417.09
IUPAC NameN-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCOC1COc1ccc(-n2cc(Cl)cn2)cc1F
InChIInChI=1S/C17H21ClFN3O4S/c1-2-27(23,24)21-15-4-3-7-25-17(15)11-26-16-6-5-13(8-14(16)19)22-10-12(18)9-20-22/h5-6,8-10,15,17,21H,2-4,7,11H2,1H3
InChIKeyCCQHARJMWVZFEF-UHFFFAOYSA-N
XLogP2.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The IUPAC name of N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide (CID 140632603) is N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The canonical SMILES for N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCCOC1COc1ccc(-n2cc(Cl)cn2)cc1F.
What is the InChIKey of N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide?
The InChIKey is CCQHARJMWVZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O4S/c1-2-27(23,24)21-15-4-3-7-25-17(15)11-26-16-6-5-13(8-14(16)19)22-10-12(18)9-20-22/h5-6,8-10,15,17,21H,2-4,7,11H2,1H3.
What are the key properties of N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide?
N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide has a molecular weight of 417.89 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-chloropyrazol-1-yl)-2-fluorophenoxy]methyl]oxan-3-yl]ethanesulfonamide is sourced from PubChem (CID 140632603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).