N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide

C21H20N2O3S — CID 140571976

IUPACN-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide
SMILESCc1cccc(-c2ccc(S(C)(=O)=O)cc2CNC(=O)c2cccnc2)c1
InChIInChI=1S/C21H20N2O3S/c1-15-5-3-6-16(11-15)20-9-8-19(27(2,25)26)12-18(20)14-23-21(24)17-7-4-10-22-13-17/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeySRPLXIBLQBOGGR-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.39
Rot. Bonds5

About N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide

N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide (PubChem CID 140571976) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide
PubChem CID140571976
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide
SMILESCc1cccc(-c2ccc(S(C)(=O)=O)cc2CNC(=O)c2cccnc2)c1
InChIInChI=1S/C21H20N2O3S/c1-15-5-3-6-16(11-15)20-9-8-19(27(2,25)26)12-18(20)14-23-21(24)17-7-4-10-22-13-17/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeySRPLXIBLQBOGGR-UHFFFAOYSA-N
XLogP3.39
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide (CID 140571976) is N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide is Cc1cccc(-c2ccc(S(C)(=O)=O)cc2CNC(=O)c2cccnc2)c1.
What is the InChIKey of N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide?
The InChIKey is SRPLXIBLQBOGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-15-5-3-6-16(11-15)20-9-8-19(27(2,25)26)12-18(20)14-23-21(24)17-7-4-10-22-13-17/h3-13H,14H2,1-2H3,(H,23,24).
What are the key properties of N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide?
N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylphenyl)-5-methylsulfonylphenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 140571976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).