N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide

C31H28N4O3S — CID 54416844

IUPACN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C(=Cc2cccc(C#N)c2)c2cccnc2)cc1
InChIInChI=1S/C31H28N4O3S/c1-31(2,3)35-39(37,38)29-12-5-4-11-27(29)24-13-15-26(16-14-24)34-30(36)28(25-10-7-17-33-21-25)19-22-8-6-9-23(18-22)20-32/h4-19,21,35H,1-3H3,(H,34,36)
InChIKeyVYBCFPZGIUZPDP-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.88
Rot. Bonds7

About N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide

N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide (PubChem CID 54416844) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide
PubChem CID54416844
Molecular FormulaC31H28N4O3S
Molecular Weight536.66 g/mol
Exact Mass536.19
IUPAC NameN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C(=Cc2cccc(C#N)c2)c2cccnc2)cc1
InChIInChI=1S/C31H28N4O3S/c1-31(2,3)35-39(37,38)29-12-5-4-11-27(29)24-13-15-26(16-14-24)34-30(36)28(25-10-7-17-33-21-25)19-22-8-6-9-23(18-22)20-32/h4-19,21,35H,1-3H3,(H,34,36)
InChIKeyVYBCFPZGIUZPDP-UHFFFAOYSA-N
XLogP5.88
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-methylprop-2-enamide
CID 22458313
(Z)-3-(3-cyanophenyl)-2-pyridin-4-yl-N-[4-(2-sulfamoylphenyl)phenyl]prop-2-enamide
CID 70163494
(E)-N-[4-(tert-butylsulfamoyl)phenyl]-2,3-diphenylprop-2-enamide
CID 6523072
4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-(3-cyanophenoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 22596400
3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide
CID 67690515
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-5-(tetrazol-2-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10841052
3-[4-[[5-[2-(tert-butylsulfamoyl)phenyl]pyridine-3-carbonyl]amino]phenyl]propanoic acid
CID 171353585
N-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxamide
CID 39736173
(E)-3-(3-methoxyphenyl)-2-phenyl-N-pyridin-4-ylprop-2-enamide
CID 39953949
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-(3-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 11477889
N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide
CID 69463831
3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile
CID 67851267

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide (CID 54416844) is N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C(=Cc2cccc(C#N)c2)c2cccnc2)cc1.
What is the InChIKey of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide?
The InChIKey is VYBCFPZGIUZPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-31(2,3)35-39(37,38)29-12-5-4-11-27(29)24-13-15-26(16-14-24)34-30(36)28(25-10-7-17-33-21-25)19-22-8-6-9-23(18-22)20-32/h4-19,21,35H,1-3H3,(H,34,36).
What are the key properties of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide?
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide has a molecular weight of 536.66 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 54416844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).