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

C19H18F3NO3S — CID 58651389

IUPACN-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C19H18F3NO3S/c1-12(23-18(24)19(20,21)22)13-4-8-16(9-5-13)27(25,26)17-10-6-15(7-11-17)14-2-3-14/h4-12,14H,2-3H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyLBPMBCOUQLOZJL-LBPRGKRZSA-N
MW397.42 g/mol
LogP4.14
Rot. Bonds5

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

N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 58651389) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID58651389
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC NameN-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C19H18F3NO3S/c1-12(23-18(24)19(20,21)22)13-4-8-16(9-5-13)27(25,26)17-10-6-15(7-11-17)14-2-3-14/h4-12,14H,2-3H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyLBPMBCOUQLOZJL-LBPRGKRZSA-N
XLogP4.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(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
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365
2,2,2-trifluoro-N-[[4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]acetamide
CID 75503881
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
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-[4-[1-[(4-cyclohexylphenyl)sulfonylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 55598955
N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 142161001
N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 11758137

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (CID 58651389) is N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is LBPMBCOUQLOZJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-12(23-18(24)19(20,21)22)13-4-8-16(9-5-13)27(25,26)17-10-6-15(7-11-17)14-2-3-14/h4-12,14H,2-3H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 397.42 g/mol, XLogP of 4.14, 5 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-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58651389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).