N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide

C19H17F6N3O3S — CID 145238619

IUPACN-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide
SMILESC=C(NNC(=O)c1ccc(CN(c2ccccc2C(F)(F)F)S(C)(=O)=O)c(F)c1)C(F)F
InChIInChI=1S/C19H17F6N3O3S/c1-11(17(21)22)26-27-18(29)12-7-8-13(15(20)9-12)10-28(32(2,30)31)16-6-4-3-5-14(16)19(23,24)25/h3-9,17,26H,1,10H2,2H3,(H,27,29)
InChIKeyZFZKJHPQSMDYSL-UHFFFAOYSA-N
MW481.42 g/mol
LogP3.82
Rot. Bonds8

About N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide

N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 145238619) has the molecular formula C19H17F6N3O3S and a molecular weight of 481.42 g/mol. Its IUPAC name is N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID145238619
Molecular FormulaC19H17F6N3O3S
Molecular Weight481.42 g/mol
Exact Mass481.09
IUPAC NameN-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide
SMILESC=C(NNC(=O)c1ccc(CN(c2ccccc2C(F)(F)F)S(C)(=O)=O)c(F)c1)C(F)F
InChIInChI=1S/C19H17F6N3O3S/c1-11(17(21)22)26-27-18(29)12-7-8-13(15(20)9-12)10-28(32(2,30)31)16-6-4-3-5-14(16)19(23,24)25/h3-9,17,26H,1,10H2,2H3,(H,27,29)
InChIKeyZFZKJHPQSMDYSL-UHFFFAOYSA-N
XLogP3.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
CID 126506645
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide
CID 160841653
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
CID 126508243
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(2-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 158981666
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2-difluoroacetamide
CID 161085924
2-methyl-N-[2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]ethyl]propanamide
CID 113070881
CID 145238312
CID 145238312
N-butyl-2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]acetamide
CID 113155453
4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide
CID 133202069
3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide
CID 145238685

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide (CID 145238619) is N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide is C=C(NNC(=O)c1ccc(CN(c2ccccc2C(F)(F)F)S(C)(=O)=O)c(F)c1)C(F)F.
What is the InChIKey of N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is ZFZKJHPQSMDYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O3S/c1-11(17(21)22)26-27-18(29)12-7-8-13(15(20)9-12)10-28(32(2,30)31)16-6-4-3-5-14(16)19(23,24)25/h3-9,17,26H,1,10H2,2H3,(H,27,29).
What are the key properties of N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide?
N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 481.42 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 145238619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).