(E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide

C27H27N3O3S — CID 22458313

IUPAC(E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide
SMILESC/C(=C\c1cccc(C#N)c1)C(=O)Nc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H27N3O3S/c1-19(16-20-8-7-9-21(17-20)18-28)26(31)29-23-14-12-22(13-15-23)24-10-5-6-11-25(24)34(32,33)30-27(2,3)4/h5-17,30H,1-4H3,(H,29,31)/b19-16+
InChIKeyNRBXGIIGEMAAQO-KNTRCKAVSA-N
MW473.60 g/mol
LogP5.34
Rot. Bonds6

About (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide

(E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide (PubChem CID 22458313) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide
PubChem CID22458313
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name(E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide
SMILESC/C(=C\c1cccc(C#N)c1)C(=O)Nc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H27N3O3S/c1-19(16-20-8-7-9-21(17-20)18-28)26(31)29-23-14-12-22(13-15-23)24-10-5-6-11-25(24)34(32,33)30-27(2,3)4/h5-17,30H,1-4H3,(H,29,31)/b19-16+
InChIKeyNRBXGIIGEMAAQO-KNTRCKAVSA-N
XLogP5.34
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.34
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

N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide
CID 54416844
(Z)-3-(3-cyanophenyl)-2-pyridin-4-yl-N-[4-(2-sulfamoylphenyl)phenyl]prop-2-enamide
CID 70163494
4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-(3-cyanophenoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 22596400
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10841052
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid
CID 21347810
(E)-N-[4-(tert-butylsulfamoyl)phenyl]-2,3-diphenylprop-2-enamide
CID 6523072
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-(3-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 11477889
2-amino-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 54003940
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-5-methyl-2-(3-methylsulfanylphenyl)pyrazole-3-carboxamide
CID 10940454
N-[4-(butan-2-ylsulfamoyl)phenyl]-2-methyl-3-phenylprop-2-enamide
CID 4053661
N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-methylphenyl]-3-(3-cyanophenyl)-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10769852
2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid
CID 54182658

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide (CID 22458313) is (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide is C/C(=C\c1cccc(C#N)c1)C(=O)Nc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide?
The InChIKey is NRBXGIIGEMAAQO-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19(16-20-8-7-9-21(17-20)18-28)26(31)29-23-14-12-22(13-15-23)24-10-5-6-11-25(24)34(32,33)30-27(2,3)4/h5-17,30H,1-4H3,(H,29,31)/b19-16+.
What are the key properties of (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide?
(E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide has a molecular weight of 473.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide is sourced from PubChem (CID 22458313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).