1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate

C22H21F7N3O6S2- — CID 156573075

IUPAC1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate
SMILESNS(=O)(=O)c1ccc(C(CC2CCN(C(=O)c3cnc(OCC(F)(F)F)c(C(F)(F)F)c3)CC2)S(=O)[O-])c(F)c1
InChIInChI=1S/C22H22F7N3O6S2/c23-17-9-14(40(30,36)37)1-2-15(17)18(39(34)35)7-12-3-5-32(6-4-12)20(33)13-8-16(22(27,28)29)19(31-10-13)38-11-21(24,25)26/h1-2,8-10,12,18H,3-7,11H2,(H,34,35)(H2,30,36,37)/p-1
InChIKeyXNVCMMCDCPJBAN-UHFFFAOYSA-M
MW620.55 g/mol
LogP3.69
Rot. Bonds8

About 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate

1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate (PubChem CID 156573075) has the molecular formula C22H21F7N3O6S2- and a molecular weight of 620.55 g/mol. Its IUPAC name is 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate.

Molecular Properties

Compound Name1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate
PubChem CID156573075
Molecular FormulaC22H21F7N3O6S2-
Molecular Weight620.55 g/mol
Exact Mass620.08
IUPAC Name1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate
SMILESNS(=O)(=O)c1ccc(C(CC2CCN(C(=O)c3cnc(OCC(F)(F)F)c(C(F)(F)F)c3)CC2)S(=O)[O-])c(F)c1
InChIInChI=1S/C22H22F7N3O6S2/c23-17-9-14(40(30,36)37)1-2-15(17)18(39(34)35)7-12-3-5-32(6-4-12)20(33)13-8-16(22(27,28)29)19(31-10-13)38-11-21(24,25)26/h1-2,8-10,12,18H,3-7,11H2,(H,34,35)(H2,30,36,37)/p-1
InChIKeyXNVCMMCDCPJBAN-UHFFFAOYSA-M
XLogP3.69
TPSA142.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475063
US11059794, Example 6.18
CID 135331219
2-ethoxy-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
CID 2084510
N-(4-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487815
N-(2-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487825
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 45487846
US11059794, Example 6.23
CID 135331079
US11059794, Example 6.34
CID 149209576
(3-Phenylpiperidin-1-yl)-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
CID 117902393
US11098048, Example 1.02
CID 118394070
US9802944, Example 2
CID 118394093
[4-(Benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 2114420

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate?
The IUPAC name of 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate (CID 156573075) is 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate.
What is the SMILES notation for 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate?
The canonical SMILES for 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate is NS(=O)(=O)c1ccc(C(CC2CCN(C(=O)c3cnc(OCC(F)(F)F)c(C(F)(F)F)c3)CC2)S(=O)[O-])c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate?
The InChIKey is XNVCMMCDCPJBAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22F7N3O6S2/c23-17-9-14(40(30,36)37)1-2-15(17)18(39(34)35)7-12-3-5-32(6-4-12)20(33)13-8-16(22(27,28)29)19(31-10-13)38-11-21(24,25)26/h1-2,8-10,12,18H,3-7,11H2,(H,34,35)(H2,30,36,37)/p-1.
What are the key properties of 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate?
1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate has a molecular weight of 620.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-sulfamoylphenyl)-2-[1-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]ethanesulfinate is sourced from PubChem (CID 156573075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).