methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate

C21H20F3NO5S — CID 54771219

IUPACmethyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C(C(C)=O)[C@H](c1ccc(C(F)(F)F)cc1)N(C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20F3NO5S/c1-13-5-11-18(12-6-13)31(28,29)25(20(27)30-4)19(14(2)15(3)26)16-7-9-17(10-8-16)21(22,23)24/h5-12,19H,2H2,1,3-4H3/t19-/m1/s1
InChIKeyYHAQYWOBLFTASR-LJQANCHMSA-N
MW455.45 g/mol
LogP4.66
Rot. Bonds6

About methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate

methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 54771219) has the molecular formula C21H20F3NO5S and a molecular weight of 455.45 g/mol. Its IUPAC name is methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID54771219
Molecular FormulaC21H20F3NO5S
Molecular Weight455.45 g/mol
Exact Mass455.10
IUPAC Namemethyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C(C(C)=O)[C@H](c1ccc(C(F)(F)F)cc1)N(C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20F3NO5S/c1-13-5-11-18(12-6-13)31(28,29)25(20(27)30-4)19(14(2)15(3)26)16-7-9-17(10-8-16)21(22,23)24/h5-12,19H,2H2,1,3-4H3/t19-/m1/s1
InChIKeyYHAQYWOBLFTASR-LJQANCHMSA-N
XLogP4.66
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 54771217
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
4-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]-2-trimethylsilylbuta-2,3-dienyl]benzenesulfonamide
CID 164685083
3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one
CID 56957634
2-[N-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetamide
CID 163543244
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 3678401
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 72701380
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 54771219) is methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate is C=C(C(C)=O)[C@H](c1ccc(C(F)(F)F)cc1)N(C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is YHAQYWOBLFTASR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20F3NO5S/c1-13-5-11-18(12-6-13)31(28,29)25(20(27)30-4)19(14(2)15(3)26)16-7-9-17(10-8-16)21(22,23)24/h5-12,19H,2H2,1,3-4H3/t19-/m1/s1.
What are the key properties of methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate?
methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 455.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 54771219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).