4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide

C14H14F6N2OS — CID 87453192

IUPAC4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide
SMILES[C-]#[N+][C@@H](NS(=O)c1ccc(C)cc1)C(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C14H14F6N2OS/c1-9-3-5-11(6-4-9)24(23)22-12(21-2)10(7-13(15,16)17)8-14(18,19)20/h3-6,10,12,22H,7-8H2,1H3/t12-,24?/m0/s1
InChIKeyYDDGIDXTJCQLLT-JMSDCMLSSA-N
MW372.33 g/mol
LogP4.37
Rot. Bonds6

About 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide

4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide (PubChem CID 87453192) has the molecular formula C14H14F6N2OS and a molecular weight of 372.33 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide
PubChem CID87453192
Molecular FormulaC14H14F6N2OS
Molecular Weight372.33 g/mol
Exact Mass372.07
IUPAC Name4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide
SMILES[C-]#[N+][C@@H](NS(=O)c1ccc(C)cc1)C(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C14H14F6N2OS/c1-9-3-5-11(6-4-9)24(23)22-12(21-2)10(7-13(15,16)17)8-14(18,19)20/h3-6,10,12,22H,7-8H2,1H3/t12-,24?/m0/s1
InChIKeyYDDGIDXTJCQLLT-JMSDCMLSSA-N
XLogP4.37
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide with MolForge

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Related Compounds

4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
CID 102397854
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
4-methyl-N-[1-(methylamino)propan-2-yl]benzenesulfinamide
CID 142604028
(NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide
CID 87452018
(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
CID 11244818
N-[1-(dimethylamino)propan-2-yl]-4-methylbenzenesulfinamide;ethane
CID 142604034
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
CID 51353829
(E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium
CID 54686866
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 11407320
N-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]-4-methylbenzenesulfinamide
CID 69078981

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide?
The IUPAC name of 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide (CID 87453192) is 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide.
What is the SMILES notation for 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide?
The canonical SMILES for 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide is [C-]#[N+][C@@H](NS(=O)c1ccc(C)cc1)C(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide?
The InChIKey is YDDGIDXTJCQLLT-JMSDCMLSSA-N. The full InChI is InChI=1S/C14H14F6N2OS/c1-9-3-5-11(6-4-9)24(23)22-12(21-2)10(7-13(15,16)17)8-14(18,19)20/h3-6,10,12,22H,7-8H2,1H3/t12-,24?/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide?
4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide has a molecular weight of 372.33 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide is sourced from PubChem (CID 87453192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).