2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate

C24H23F9N2O4S — CID 58455673

IUPAC2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate
SMILESC=C(C)c1ccc(Cc2ccc(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F9N2O4S/c1-15(2)18-8-4-16(5-9-18)14-17-6-10-19(11-7-17)34-20(36)39-13-12-35(3)40(37,38)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-11H,1,12-14H2,2-3H3,(H,34,36)
InChIKeyKQYRGVWRAXRJKI-UHFFFAOYSA-N
MW606.51 g/mol
LogP6.55
Rot. Bonds11

About 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate

2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate (PubChem CID 58455673) has the molecular formula C24H23F9N2O4S and a molecular weight of 606.51 g/mol. Its IUPAC name is 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate
PubChem CID58455673
Molecular FormulaC24H23F9N2O4S
Molecular Weight606.51 g/mol
Exact Mass606.12
IUPAC Name2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate
SMILESC=C(C)c1ccc(Cc2ccc(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F9N2O4S/c1-15(2)18-8-4-16(5-9-18)14-17-6-10-19(11-7-17)34-20(36)39-13-12-35(3)40(37,38)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-11H,1,12-14H2,2-3H3,(H,34,36)
InChIKeyKQYRGVWRAXRJKI-UHFFFAOYSA-N
XLogP6.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.51
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-dimethylaminoethyl) 4,4'-methylenebis(N-phenylcarbamate)
CID 342112
Carbamic acid, N,N'-(4-methyl-1,3-phenylene)bis-, C,C'-bis(2-(ethyl((1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl)amino)ethyl) ester
CID 167959
(Z)-octadec-9-enyl [5-[[[2-[[(perfluorooctyl)sulphonyl]methylamino]ethoxy]carbonyl]amino]-o-tolyl]carbamate
CID 20836334
Carbamic acid, [5-[[[2-[[(heptadecafluoroisooctyl)sulfonyl]methylamino]ethoxy]carbonyl]amino]-2-methylphenyl]-, 9-octadecenyl ester
CID 74935274
[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methyl N-phenylcarbamate
CID 51360540
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-methyloctane-1-sulfonamido)ethyl octadec-9-en-1-yl (4-methyl-1,3-phenylene)biscarbamate
CID 73716632
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl N-[3-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]ethoxycarbonylamino]-4-methylphenyl]carbamate
CID 101675000
[5-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyl(propyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamic acid
CID 101834875
2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 139596348
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 139597092
N-[[(5S)-3-[3-fluoro-4-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11293950
N-[[(5S)-3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11385012

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate?
The IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate (CID 58455673) is 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate?
The canonical SMILES for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate is C=C(C)c1ccc(Cc2ccc(NC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate?
The InChIKey is KQYRGVWRAXRJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F9N2O4S/c1-15(2)18-8-4-16(5-9-18)14-17-6-10-19(11-7-17)34-20(36)39-13-12-35(3)40(37,38)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-11H,1,12-14H2,2-3H3,(H,34,36).
What are the key properties of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate?
2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate has a molecular weight of 606.51 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[(4-prop-1-en-2-ylphenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 58455673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).