tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride

C27H33ClF6N2O6S2 — CID 167611152

IUPACtert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride
SMILESCc1ccccc1S(=O)(=O)C(F)(F)/C(F)=C/CN.Cc1ccccc1S(=O)(=O)C(F)(F)/C(F)=C/CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C16H20F3NO4S.C11H12F3NO2S.ClH/c1-11-7-5-6-8-12(11)25(22,23)16(18,19)13(17)9-10-20-14(21)24-15(2,3)4;1-8-4-2-3-5-9(8)18(16,17)11(13,14)10(12)6-7-15;/h5-9H,10H2,1-4H3,(H,20,21);2-6H,7,15H2,1H3;1H/b13-9-;10-6-;
InChIKeyRTRCIBJADWXIOA-VGYCGMHNSA-N
MW695.14 g/mol
LogP6.34
Rot. Bonds9

About tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride

tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride (PubChem CID 167611152) has the molecular formula C27H33ClF6N2O6S2 and a molecular weight of 695.14 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride
PubChem CID167611152
Molecular FormulaC27H33ClF6N2O6S2
Molecular Weight695.14 g/mol
Exact Mass694.14
IUPAC Nametert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride
SMILESCc1ccccc1S(=O)(=O)C(F)(F)/C(F)=C/CN.Cc1ccccc1S(=O)(=O)C(F)(F)/C(F)=C/CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C16H20F3NO4S.C11H12F3NO2S.ClH/c1-11-7-5-6-8-12(11)25(22,23)16(18,19)13(17)9-10-20-14(21)24-15(2,3)4;1-8-4-2-3-5-9(8)18(16,17)11(13,14)10(12)6-7-15;/h5-9H,10H2,1-4H3,(H,20,21);2-6H,7,15H2,1H3;1H/b13-9-;10-6-;
InChIKeyRTRCIBJADWXIOA-VGYCGMHNSA-N
XLogP6.34
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.14
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 154272806
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
CID 10981687
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393
tert-butyl N-[2-[[(1R)-1-(2-methylphenyl)ethyl]amino]propyl]carbamate
CID 103390508
tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
CID 103781124
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride?
The IUPAC name of tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride (CID 167611152) is tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride is Cc1ccccc1S(=O)(=O)C(F)(F)/C(F)=C/CN.Cc1ccccc1S(=O)(=O)C(F)(F)/C(F)=C/CNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride?
The InChIKey is RTRCIBJADWXIOA-VGYCGMHNSA-N. The full InChI is InChI=1S/C16H20F3NO4S.C11H12F3NO2S.ClH/c1-11-7-5-6-8-12(11)25(22,23)16(18,19)13(17)9-10-20-14(21)24-15(2,3)4;1-8-4-2-3-5-9(8)18(16,17)11(13,14)10(12)6-7-15;/h5-9H,10H2,1-4H3,(H,20,21);2-6H,7,15H2,1H3;1H/b13-9-;10-6-;.
What are the key properties of tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride?
tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride has a molecular weight of 695.14 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-enyl]carbamate;(Z)-3,4,4-trifluoro-4-(2-methylphenyl)sulfonylbut-2-en-1-amine;hydrochloride is sourced from PubChem (CID 167611152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).