N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide

C23H18ClF4NO4S — CID 21035243

IUPACN-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCC(NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2C(O)c2ccccc2F)cc1
InChIInChI=1S/C23H18ClF4NO4S/c1-13(29-22(31)23(26,27)28)14-6-9-16(10-7-14)34(32,33)20-11-8-15(24)12-18(20)21(30)17-4-2-3-5-19(17)25/h2-13,21,30H,1H3,(H,29,31)
InChIKeyYYHBFQOSTNISFF-UHFFFAOYSA-N
MW515.91 g/mol
LogP5.13
Rot. Bonds6

About N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide

N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 21035243) has the molecular formula C23H18ClF4NO4S and a molecular weight of 515.91 g/mol. Its IUPAC name is N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID21035243
Molecular FormulaC23H18ClF4NO4S
Molecular Weight515.91 g/mol
Exact Mass515.06
IUPAC NameN-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCC(NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2C(O)c2ccccc2F)cc1
InChIInChI=1S/C23H18ClF4NO4S/c1-13(29-22(31)23(26,27)28)14-6-9-16(10-7-14)34(32,33)20-11-8-15(24)12-18(20)21(30)17-4-2-3-5-19(17)25/h2-13,21,30H,1H3,(H,29,31)
InChIKeyYYHBFQOSTNISFF-UHFFFAOYSA-N
XLogP5.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.91
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 142161001
2,2,2-trifluoro-N-[1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide
CID 10006891
2,2,2-trifluoro-N-[(1S)-1-[4-[[1-(2-fluorophenyl)sulfonylindol-2-yl]-hydroxymethyl]phenyl]ethyl]acetamide
CID 58862140
N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651389
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
N-[1-(2-bromo-4-chlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 175517960
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-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58862147
N-[1-[4-[[2-(2-chlorophenyl)sulfonyl-1-oxidopyridin-1-ium-3-yl]methyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 10028886
1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
CID 21035180

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (CID 21035243) is N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is CC(NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2C(O)c2ccccc2F)cc1.
What is the InChIKey of N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is YYHBFQOSTNISFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4NO4S/c1-13(29-22(31)23(26,27)28)14-6-9-16(10-7-14)34(32,33)20-11-8-15(24)12-18(20)21(30)17-4-2-3-5-19(17)25/h2-13,21,30H,1H3,(H,29,31).
What are the key properties of N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 515.91 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21035243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).