N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide

C16H13ClF3NO3S — CID 58651376

IUPACN-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClF3NO3S/c1-10(21-15(22)16(18,19)20)11-2-6-13(7-3-11)25(23,24)14-8-4-12(17)5-9-14/h2-10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyNKLBLTRASRTFKC-JTQLQIEISA-N
MW391.80 g/mol
LogP3.91
Rot. Bonds4

About N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 58651376) has the molecular formula C16H13ClF3NO3S and a molecular weight of 391.80 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID58651376
Molecular FormulaC16H13ClF3NO3S
Molecular Weight391.80 g/mol
Exact Mass391.03
IUPAC NameN-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClF3NO3S/c1-10(21-15(22)16(18,19)20)11-2-6-13(7-3-11)25(23,24)14-8-4-12(17)5-9-14/h2-10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyNKLBLTRASRTFKC-JTQLQIEISA-N
XLogP3.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035256
N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651389
N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035243
N-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58862147
2,2,2-trifluoro-N-[1-(4-iodophenyl)ethyl]acetamide
CID 21035206
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
2,2,2-trifluoro-N-[[4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]acetamide
CID 75503881
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
5-chloro-2-fluoro-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzamide
CID 27759607
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 30403950
N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
CID 158533764

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (CID 58651376) is N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is NKLBLTRASRTFKC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13ClF3NO3S/c1-10(21-15(22)16(18,19)20)11-2-6-13(7-3-11)25(23,24)14-8-4-12(17)5-9-14/h2-10H,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 391.80 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58651376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).