N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide

C29H24N2O3S — CID 10227671

IUPACN-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cccc(C#CCc3cccc(-c4cccnc4)c3)c2)cc1
InChIInChI=1S/C29H24N2O3S/c1-35(33,34)28-15-13-24(14-16-28)20-31-29(32)26-11-4-9-23(19-26)7-2-6-22-8-3-10-25(18-22)27-12-5-17-30-21-27/h3-5,8-19,21H,6,20H2,1H3,(H,31,32)
InChIKeyRHZYZGQEBITRJB-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.68
Rot. Bonds6

About N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide

N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide (PubChem CID 10227671) has the molecular formula C29H24N2O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide
PubChem CID10227671
Molecular FormulaC29H24N2O3S
Molecular Weight480.59 g/mol
Exact Mass480.15
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cccc(C#CCc3cccc(-c4cccnc4)c3)c2)cc1
InChIInChI=1S/C29H24N2O3S/c1-35(33,34)28-15-13-24(14-16-28)20-31-29(32)26-11-4-9-23(19-26)7-2-6-22-8-3-10-25(18-22)27-12-5-17-30-21-27/h3-5,8-19,21H,6,20H2,1H3,(H,31,32)
InChIKeyRHZYZGQEBITRJB-UHFFFAOYSA-N
XLogP4.68
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 60511881
2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 10225173
N-[(4-methylphenyl)methyl]-3-(3-phenylprop-1-ynyl)benzamide
CID 142234863
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide
CID 140571976
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55846283
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
N-[[2-(3-methoxyphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide
CID 140571949
3-pyridin-3-yl-N-[2-[2-[2-[(3-pyridin-3-ylbenzoyl)amino]ethoxy]ethoxy]ethyl]benzamide
CID 164624876
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-4-carboxamide
CID 70978537

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide (CID 10227671) is N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide is CS(=O)(=O)c1ccc(CNC(=O)c2cccc(C#CCc3cccc(-c4cccnc4)c3)c2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide?
The InChIKey is RHZYZGQEBITRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S/c1-35(33,34)28-15-13-24(14-16-28)20-31-29(32)26-11-4-9-23(19-26)7-2-6-22-8-3-10-25(18-22)27-12-5-17-30-21-27/h3-5,8-19,21H,6,20H2,1H3,(H,31,32).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide?
N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide has a molecular weight of 480.59 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide is sourced from PubChem (CID 10227671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).