N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide

C22H18ClF3N2O4S — CID 10028886

IUPACN-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCC(NC(=O)C(F)(F)F)c1ccc(Cc2ccc[n+]([O-])c2S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H18ClF3N2O4S/c1-14(27-21(29)22(24,25)26)16-10-8-15(9-11-16)13-17-5-4-12-28(30)20(17)33(31,32)19-7-3-2-6-18(19)23/h2-12,14H,13H2,1H3,(H,27,29)
InChIKeyAWCVKGVYNLBDAH-UHFFFAOYSA-N
MW498.91 g/mol
LogP4.14
Rot. Bonds6

About N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide

N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 10028886) has the molecular formula C22H18ClF3N2O4S and a molecular weight of 498.91 g/mol. Its IUPAC name is N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID10028886
Molecular FormulaC22H18ClF3N2O4S
Molecular Weight498.91 g/mol
Exact Mass498.06
IUPAC NameN-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCC(NC(=O)C(F)(F)F)c1ccc(Cc2ccc[n+]([O-])c2S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H18ClF3N2O4S/c1-14(27-21(29)22(24,25)26)16-10-8-15(9-11-16)13-17-5-4-12-28(30)20(17)33(31,32)19-7-3-2-6-18(19)23/h2-12,14H,13H2,1H3,(H,27,29)
InChIKeyAWCVKGVYNLBDAH-UHFFFAOYSA-N
XLogP4.14
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651376
N-[1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035256
2,2,2-trifluoro-N-[[4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]acetamide
CID 75503881
N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035243
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651389
2,2,2-trifluoro-N-[1-(4-iodophenyl)ethyl]acetamide
CID 21035206
2-(2-chlorophenyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 27758673
2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide
CID 162579467
N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 142161001
2-bromo-2-methyl-N-(1-phenylethyl)propanamide
CID 82109308
tert-butyl 4-[[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540077

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide (CID 10028886) is N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide is CC(NC(=O)C(F)(F)F)c1ccc(Cc2ccc[n+]([O-])c2S(=O)(=O)c2ccccc2Cl)cc1.
What is the InChIKey of N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is AWCVKGVYNLBDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4S/c1-14(27-21(29)22(24,25)26)16-10-8-15(9-11-16)13-17-5-4-12-28(30)20(17)33(31,32)19-7-3-2-6-18(19)23/h2-12,14H,13H2,1H3,(H,27,29).
What are the key properties of N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 498.91 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10028886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).