4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide

C29H26N4O4S — CID 58129088

IUPAC4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC(O)c3ccccc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C29H26N4O4S/c30-17-22-10-14-27(15-11-22)38(36,37)33(21-24-5-4-16-31-18-24)20-23-8-12-26(13-9-23)29(35)32-19-28(34)25-6-2-1-3-7-25/h1-16,18,28,34H,19-21H2,(H,32,35)
InChIKeyBBFDXLXVAQSZOB-UHFFFAOYSA-N
MW526.62 g/mol
LogP3.81
Rot. Bonds10

About 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide

4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide (PubChem CID 58129088) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
PubChem CID58129088
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC(O)c3ccccc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C29H26N4O4S/c30-17-22-10-14-27(15-11-22)38(36,37)33(21-24-5-4-16-31-18-24)20-23-8-12-26(13-9-23)29(35)32-19-28(34)25-6-2-1-3-7-25/h1-16,18,28,34H,19-21H2,(H,32,35)
InChIKeyBBFDXLXVAQSZOB-UHFFFAOYSA-N
XLogP3.81
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide?
The IUPAC name of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide (CID 58129088) is 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide.
What is the SMILES notation for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide?
The canonical SMILES for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide is N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC(O)c3ccccc3)cc2)Cc2cccnc2)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide?
The InChIKey is BBFDXLXVAQSZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c30-17-22-10-14-27(15-11-22)38(36,37)33(21-24-5-4-16-31-18-24)20-23-8-12-26(13-9-23)29(35)32-19-28(34)25-6-2-1-3-7-25/h1-16,18,28,34H,19-21H2,(H,32,35).
What are the key properties of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide?
4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide has a molecular weight of 526.62 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide is sourced from PubChem (CID 58129088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).