4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide

C24H30N4O3S — CID 46465715

IUPAC4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cc2)C1
InChIInChI=1S/C24H30N4O3S/c1-19-4-2-15-28(17-19)18-21-7-5-20(6-8-21)16-26-24(29)22-9-11-23(12-10-22)32(30,31)27-14-3-13-25/h5-12,19,27H,2-4,14-18H2,1H3,(H,26,29)
InChIKeyVQQGMLUMCOYIBG-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.04
Rot. Bonds9

About 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide

4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide (PubChem CID 46465715) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
PubChem CID46465715
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cc2)C1
InChIInChI=1S/C24H30N4O3S/c1-19-4-2-15-28(17-19)18-21-7-5-20(6-8-21)16-26-24(29)22-9-11-23(12-10-22)32(30,31)27-14-3-13-25/h5-12,19,27H,2-4,14-18H2,1H3,(H,26,29)
InChIKeyVQQGMLUMCOYIBG-UHFFFAOYSA-N
XLogP3.04
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 32684648
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46474057
methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
CID 46474036
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 92682170
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55713803
3-(methanesulfonamido)-4-methyl-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 51948213
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
4-[(3-methylpiperidin-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46775851
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 94023972
3-(cyclopropylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55705272
N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 46465675

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide (CID 46465715) is 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide is CC1CCCN(Cc2ccc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cc2)C1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is VQQGMLUMCOYIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-19-4-2-15-28(17-19)18-21-7-5-20(6-8-21)16-26-24(29)22-9-11-23(12-10-22)32(30,31)27-14-3-13-25/h5-12,19,27H,2-4,14-18H2,1H3,(H,26,29).
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 454.60 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 46465715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).