3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide

C29H33N5O4S — CID 69186747

IUPAC3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
SMILESCc1ncc(NC(=O)c2cc(C#N)cc(N3CCOCC3)c2)cc1-c1ccc(S(=O)(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C29H33N5O4S/c1-20-27(22-5-7-26(8-6-22)39(36,37)32-19-29(2,3)4)16-24(18-31-20)33-28(35)23-13-21(17-30)14-25(15-23)34-9-11-38-12-10-34/h5-8,13-16,18,32H,9-12,19H2,1-4H3,(H,33,35)
InChIKeyIUQNHEMMIWFKII-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.34
Rot. Bonds7

About 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide

3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide (PubChem CID 69186747) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
PubChem CID69186747
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
SMILESCc1ncc(NC(=O)c2cc(C#N)cc(N3CCOCC3)c2)cc1-c1ccc(S(=O)(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C29H33N5O4S/c1-20-27(22-5-7-26(8-6-22)39(36,37)32-19-29(2,3)4)16-24(18-31-20)33-28(35)23-13-21(17-30)14-25(15-23)34-9-11-38-12-10-34/h5-8,13-16,18,32H,9-12,19H2,1-4H3,(H,33,35)
InChIKeyIUQNHEMMIWFKII-UHFFFAOYSA-N
XLogP4.34
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

3-tert-butyl-5-cyano-N-[6-methyl-5-(6-methyl-3-pyridinyl)-3-pyridinyl]benzamide
CID 24937326
1-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N,N-dimethyltriazole-4-carboxamide
CID 24936429
3-fluoro-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide
CID 24937575
2-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]pyridine-4-carboxamide
CID 86297886
3-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]benzamide
CID 86297692
5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]benzene-1,3-dicarboxamide
CID 69164404
5-tert-butyl-3-N-[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]-1-N-(3-hydroxy-2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69164277
N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405112
2-(2-cyanopropan-2-yl)-N-[5-(5-methoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 90461314
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390019
3-cyano-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 18143195

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide (CID 69186747) is 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide is Cc1ncc(NC(=O)c2cc(C#N)cc(N3CCOCC3)c2)cc1-c1ccc(S(=O)(=O)NCC(C)(C)C)cc1.
What is the InChIKey of 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The InChIKey is IUQNHEMMIWFKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-20-27(22-5-7-26(8-6-22)39(36,37)32-19-29(2,3)4)16-24(18-31-20)33-28(35)23-13-21(17-30)14-25(15-23)34-9-11-38-12-10-34/h5-8,13-16,18,32H,9-12,19H2,1-4H3,(H,33,35).
What are the key properties of 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide?
3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide has a molecular weight of 547.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 69186747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).