4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide

C21H21N3OS — CID 139390916

IUPAC4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(SNc2cc(C(=O)NCc3cccnc3)ccc2C)cc1
InChIInChI=1S/C21H21N3OS/c1-15-5-9-19(10-6-15)26-24-20-12-18(8-7-16(20)2)21(25)23-14-17-4-3-11-22-13-17/h3-13,24H,14H2,1-2H3,(H,23,25)
InChIKeyRJLDAFSZLRHKIN-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.75
Rot. Bonds6

About 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide

4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 139390916) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID139390916
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(SNc2cc(C(=O)NCc3cccnc3)ccc2C)cc1
InChIInChI=1S/C21H21N3OS/c1-15-5-9-19(10-6-15)26-24-20-12-18(8-7-16(20)2)21(25)23-14-17-4-3-11-22-13-17/h3-13,24H,14H2,1-2H3,(H,23,25)
InChIKeyRJLDAFSZLRHKIN-UHFFFAOYSA-N
XLogP4.75
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390934
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
N'-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 3114033
3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 4170888
4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 3559507
3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 23906553
[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
3-N-(pyridin-3-ylmethyl)-5-N-(2,4,6-trimethylphenyl)pyridine-3,5-dicarboxamide
CID 109106036
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 87000480
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 139390916) is 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(SNc2cc(C(=O)NCc3cccnc3)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is RJLDAFSZLRHKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-15-5-9-19(10-6-15)26-24-20-12-18(8-7-16(20)2)21(25)23-14-17-4-3-11-22-13-17/h3-13,24H,14H2,1-2H3,(H,23,25).
What are the key properties of 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide?
4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 363.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 139390916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).