4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide

C25H24N4O3S — CID 46891224

IUPAC4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC3CC3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C25H24N4O3S/c26-15-19-8-12-24(13-9-19)33(31,32)29(18-23-3-1-2-14-27-23)17-21-6-10-22(11-7-21)25(30)28-16-20-4-5-20/h1-3,6-14,20H,4-5,16-18H2,(H,28,30)
InChIKeyYUJYRGRWVQPUCK-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.48
Rot. Bonds9

About 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide

4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide (PubChem CID 46891224) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide
PubChem CID46891224
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC3CC3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C25H24N4O3S/c26-15-19-8-12-24(13-9-19)33(31,32)29(18-23-3-1-2-14-27-23)17-21-6-10-22(11-7-21)25(30)28-16-20-4-5-20/h1-3,6-14,20H,4-5,16-18H2,(H,28,30)
InChIKeyYUJYRGRWVQPUCK-UHFFFAOYSA-N
XLogP3.48
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide?
The IUPAC name of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide (CID 46891224) is 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide.
What is the SMILES notation for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide?
The canonical SMILES for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide is N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC3CC3)cc2)Cc2ccccn2)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide?
The InChIKey is YUJYRGRWVQPUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c26-15-19-8-12-24(13-9-19)33(31,32)29(18-23-3-1-2-14-27-23)17-21-6-10-22(11-7-21)25(30)28-16-20-4-5-20/h1-3,6-14,20H,4-5,16-18H2,(H,28,30).
What are the key properties of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide?
4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-(cyclopropylmethyl)benzamide is sourced from PubChem (CID 46891224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).