(E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C21H20F2N4O3S2 — CID 27164492

IUPAC(E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cnn(C)c2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H20F2N4O3S2/c1-14-3-5-17(25-20(28)10-4-15-12-24-27(2)13-15)11-19(14)32(29,30)26-16-6-8-18(9-7-16)31-21(22)23/h3-13,21,26H,1-2H3,(H,25,28)/b10-4+
InChIKeyRLVAERDRLKUMQT-ONNFQVAWSA-N
MW478.55 g/mol
LogP4.50
Rot. Bonds8

About (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 27164492) has the molecular formula C21H20F2N4O3S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID27164492
Molecular FormulaC21H20F2N4O3S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Name(E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cnn(C)c2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H20F2N4O3S2/c1-14-3-5-17(25-20(28)10-4-15-12-24-27(2)13-15)11-19(14)32(29,30)26-16-6-8-18(9-7-16)31-21(22)23/h3-13,21,26H,1-2H3,(H,25,28)/b10-4+
InChIKeyRLVAERDRLKUMQT-ONNFQVAWSA-N
XLogP4.50
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70979861
N-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 3498491
(E)-N-[4-(ethylsulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 9954254
(2E)-3-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(4-[(methylsulfonyl)methyl]phenyl)acrylamide
CID 10047367
1-(3-methylphenyl)-N-[3-(methylsulfonyl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11177704
1-(4-methylphenyl)-N-[3-(methylsulfonyl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11281667
1-cyclohexyl-N-[3-(methylsulfonyl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11384463
1-(1-benzylpiperidin-4-yl)-N-[3-(methylsulfonyl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11398037
2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]acetamide
CID 17816718
2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
CID 23224453
6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725353
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide
CID 66859734

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 27164492) is (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2cnn(C)c2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is RLVAERDRLKUMQT-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H20F2N4O3S2/c1-14-3-5-17(25-20(28)10-4-15-12-24-27(2)13-15)11-19(14)32(29,30)26-16-6-8-18(9-7-16)31-21(22)23/h3-13,21,26H,1-2H3,(H,25,28)/b10-4+.
What are the key properties of (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 478.55 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 27164492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).