3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide

C21H25N3O3S — CID 9416977

IUPAC3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)CNC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H25N3O3S/c1-14-9-10-16(11-15(14)2)21(27)22-12-20(26)24(3)13-19(25)23-17-7-5-6-8-18(17)28-4/h5-11H,12-13H2,1-4H3,(H,22,27)(H,23,25)
InChIKeyVDJBHLWWUUJOBS-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.85
Rot. Bonds7

About 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide

3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide (PubChem CID 9416977) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
PubChem CID9416977
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)CNC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H25N3O3S/c1-14-9-10-16(11-15(14)2)21(27)22-12-20(26)24(3)13-19(25)23-17-7-5-6-8-18(17)28-4/h5-11H,12-13H2,1-4H3,(H,22,27)(H,23,25)
InChIKeyVDJBHLWWUUJOBS-UHFFFAOYSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 9416961
N,3,4-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417071
N-[3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9417092
N-[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9418791
N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38764735
N-[2-(2-hydroxyanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 27157902
3-[(2-fluorobenzoyl)amino]-N,4-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 55688009
N-[2-(2-chloroanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 9411325
3,5-dichloro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417026
4-acetamido-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417009
N-[2-(2-tert-butylanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 112997491
N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 55347418

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide (CID 9416977) is 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide is CSc1ccccc1NC(=O)CN(C)C(=O)CNC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is VDJBHLWWUUJOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-9-10-16(11-15(14)2)21(27)22-12-20(26)24(3)13-19(25)23-17-7-5-6-8-18(17)28-4/h5-11H,12-13H2,1-4H3,(H,22,27)(H,23,25).
What are the key properties of 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?
3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 399.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 9416977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).