N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide

C16H20F3NO3S — CID 167302642

IUPACN-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
SMILESCc1ccc(C(N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3S/c1-11-3-5-12(6-4-11)14(16(17,18)19)20(2)15(21)13-7-9-24(22,23)10-8-13/h3-6,13-14H,7-10H2,1-2H3
InChIKeyCKWZEHXRVRPKSE-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.88
Rot. Bonds3

About N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide

N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide (PubChem CID 167302642) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
PubChem CID167302642
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC NameN-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
SMILESCc1ccc(C(N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3S/c1-11-3-5-12(6-4-11)14(16(17,18)19)20(2)15(21)13-7-9-24(22,23)10-8-13/h3-6,13-14H,7-10H2,1-2H3
InChIKeyCKWZEHXRVRPKSE-UHFFFAOYSA-N
XLogP2.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331318
N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170576065
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 169088297
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide
CID 176658829
N-[(1S)-1-[4-[(7-cyclopropylthieno[3,2-b]pyridin-6-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 177252576
N-[(1S)-1-[6-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331422
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[(3R,5R)-11-fluoro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]ethyl]thiane-4-carboxamide
CID 176945561
N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 176625023
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[3-fluoro-4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]thiane-4-carboxamide
CID 176945424
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(2R)-oxolan-2-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]thiane-4-carboxamide
CID 175681805
N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 47160080
N-[(1S)-1-[5-[(5-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331641

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide?
The IUPAC name of N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide (CID 167302642) is N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide.
What is the SMILES notation for N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide?
The canonical SMILES for N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide is Cc1ccc(C(N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)cc1.
What is the InChIKey of N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide?
The InChIKey is CKWZEHXRVRPKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c1-11-3-5-12(6-4-11)14(16(17,18)19)20(2)15(21)13-7-9-24(22,23)10-8-13/h3-6,13-14H,7-10H2,1-2H3.
What are the key properties of N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide?
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide is sourced from PubChem (CID 167302642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).