N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C20H21F3N2O3S2 — CID 76870802

IUPACN-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCCCS(=O)(=O)Nc1cccc(NC(=O)C=Cc2ccc(SC(F)(F)F)cc2)c1C
InChIInChI=1S/C20H21F3N2O3S2/c1-3-13-30(27,28)25-18-6-4-5-17(14(18)2)24-19(26)12-9-15-7-10-16(11-8-15)29-20(21,22)23/h4-12,25H,3,13H2,1-2H3,(H,24,26)
InChIKeyMPRLDOVJTUWKQR-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.41
Rot. Bonds8

About N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 76870802) has the molecular formula C20H21F3N2O3S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID76870802
Molecular FormulaC20H21F3N2O3S2
Molecular Weight458.53 g/mol
Exact Mass458.09
IUPAC NameN-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCCCS(=O)(=O)Nc1cccc(NC(=O)C=Cc2ccc(SC(F)(F)F)cc2)c1C
InChIInChI=1S/C20H21F3N2O3S2/c1-3-13-30(27,28)25-18-6-4-5-17(14(18)2)24-19(26)12-9-15-7-10-16(11-8-15)29-20(21,22)23/h4-12,25H,3,13H2,1-2H3,(H,24,26)
InChIKeyMPRLDOVJTUWKQR-UHFFFAOYSA-N
XLogP5.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-methyl-3-(propylsulfonylamino)phenyl]prop-2-enamide
CID 47078775
N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 78905754
2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
CID 134012371
2-methyl-N-[2-methyl-3-(propylsulfonylamino)phenyl]pent-2-enamide
CID 72685990
(E)-3-(4-methylphenyl)-N-[2-methyl-3-(propanoylamino)phenyl]prop-2-enamide
CID 34170138
N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 52702481
tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate
CID 48541913
2-(4-fluorophenyl)-N-[2-methyl-3-(propylsulfonylamino)phenyl]acetamide
CID 47078779
7-amino-N-[2-methyl-3-(propylsulfonylamino)phenyl]heptanamide
CID 119745689
N-[2-methyl-3-(propylsulfonylamino)phenyl]piperidine-4-carboxamide
CID 119301618
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287
N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 71900011

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 76870802) is N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is CCCS(=O)(=O)Nc1cccc(NC(=O)C=Cc2ccc(SC(F)(F)F)cc2)c1C.
What is the InChIKey of N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is MPRLDOVJTUWKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S2/c1-3-13-30(27,28)25-18-6-4-5-17(14(18)2)24-19(26)12-9-15-7-10-16(11-8-15)29-20(21,22)23/h4-12,25H,3,13H2,1-2H3,(H,24,26).
What are the key properties of N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 458.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76870802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).