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

C22H23N3OS — CID 139390934

IUPAC3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCCc1ccc(SNc2cc(C(=O)NCc3cccnc3)ccc2C)cc1
InChIInChI=1S/C22H23N3OS/c1-3-17-7-10-20(11-8-17)27-25-21-13-19(9-6-16(21)2)22(26)24-15-18-5-4-12-23-14-18/h4-14,25H,3,15H2,1-2H3,(H,24,26)
InChIKeyPIPSOSSXRWTAIW-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.00
Rot. Bonds7

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

3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 139390934) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID139390934
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCCc1ccc(SNc2cc(C(=O)NCc3cccnc3)ccc2C)cc1
InChIInChI=1S/C22H23N3OS/c1-3-17-7-10-20(11-8-17)27-25-21-13-19(9-6-16(21)2)22(26)24-15-18-5-4-12-23-14-18/h4-14,25H,3,15H2,1-2H3,(H,24,26)
InChIKeyPIPSOSSXRWTAIW-UHFFFAOYSA-N
XLogP5.00
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.00
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

4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390916
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 23906553
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 3559507
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859
4-(ethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 62184718
2-(3,4-dimethylphenyl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 82123368
4-N-(3-chloro-4-methylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047684
3-(methanesulfonamido)-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 46333576
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 139390934) is 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide is CCc1ccc(SNc2cc(C(=O)NCc3cccnc3)ccc2C)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is PIPSOSSXRWTAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-3-17-7-10-20(11-8-17)27-25-21-13-19(9-6-16(21)2)22(26)24-15-18-5-4-12-23-14-18/h4-14,25H,3,15H2,1-2H3,(H,24,26).
What are the key properties of 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 377.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 139390934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).