tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate

C26H27F2N3O5S — CID 131735050

IUPACtert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1=C(Nc2cccc(C(F)F)c2)CCC1=O)c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C26H27F2N3O5S/c1-26(2,3)36-25(33)31(21-10-8-16(14-29)12-23(21)37(4,34)35)15-19-20(9-11-22(19)32)30-18-7-5-6-17(13-18)24(27)28/h5-8,10,12-13,24,30H,9,11,15H2,1-4H3
InChIKeyWFNGHHLQWSCBNU-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate

tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate (PubChem CID 131735050) has the molecular formula C26H27F2N3O5S and a molecular weight of 531.58 g/mol. Its IUPAC name is tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate
PubChem CID131735050
Molecular FormulaC26H27F2N3O5S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Nametert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1=C(Nc2cccc(C(F)F)c2)CCC1=O)c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C26H27F2N3O5S/c1-26(2,3)36-25(33)31(21-10-8-16(14-29)12-23(21)37(4,34)35)15-19-20(9-11-22(19)32)30-18-7-5-6-17(13-18)24(27)28/h5-8,10,12-13,24,30H,9,11,15H2,1-4H3
InChIKeyWFNGHHLQWSCBNU-UHFFFAOYSA-N
XLogP5.37
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate
CID 86732338
tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate
CID 165388586
3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 102816217
tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate
CID 131735048
4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
CID 90326462
[1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid
CID 122701099
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2526338
tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate
CID 139501328
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636860
N-(3-cyanophenyl)-2-ethoxypropanamide
CID 43187565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate (CID 131735050) is tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate is CC(C)(C)OC(=O)N(CC1=C(Nc2cccc(C(F)F)c2)CCC1=O)c1ccc(C#N)cc1S(C)(=O)=O.
What is the InChIKey of tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate?
The InChIKey is WFNGHHLQWSCBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5S/c1-26(2,3)36-25(33)31(21-10-8-16(14-29)12-23(21)37(4,34)35)15-19-20(9-11-22(19)32)30-18-7-5-6-17(13-18)24(27)28/h5-8,10,12-13,24,30H,9,11,15H2,1-4H3.
What are the key properties of tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate?
tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate has a molecular weight of 531.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate is sourced from PubChem (CID 131735050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).