3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide

C20H24N2O4S — CID 113145325

IUPAC3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
SMILESCC(=O)c1cccc(N(CCC(=O)NCc2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O4S/c1-15-6-4-7-17(12-15)14-21-20(24)10-11-22(27(3,25)26)19-9-5-8-18(13-19)16(2)23/h4-9,12-13H,10-11,14H2,1-3H3,(H,21,24)
InChIKeyWSHMTGUJMXLRFC-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.67
Rot. Bonds8

About 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide

3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide (PubChem CID 113145325) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
PubChem CID113145325
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
SMILESCC(=O)c1cccc(N(CCC(=O)NCc2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O4S/c1-15-6-4-7-17(12-15)14-21-20(24)10-11-22(27(3,25)26)19-9-5-8-18(13-19)16(2)23/h4-9,12-13H,10-11,14H2,1-3H3,(H,21,24)
InChIKeyWSHMTGUJMXLRFC-UHFFFAOYSA-N
XLogP2.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-acetyl-N-methylsulfonylanilino)ethyl]-2-(3-methylphenyl)acetamide
CID 113070993
3-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113144695
N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
2-(3-acetyl-N-methylsulfonylanilino)-N-benzylacetamide
CID 5152281
4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 53285283
3-(4-acetyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113145404
3-(3-acetyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113145353
3-(3-acetyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 113145358
3-(3-acetyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113145356
N-[2-(3-acetyl-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070961
2-(3-acetyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2971946
N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide (CID 113145325) is 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide is CC(=O)c1cccc(N(CCC(=O)NCc2cccc(C)c2)S(C)(=O)=O)c1.
What is the InChIKey of 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide?
The InChIKey is WSHMTGUJMXLRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-6-4-7-17(12-15)14-21-20(24)10-11-22(27(3,25)26)19-9-5-8-18(13-19)16(2)23/h4-9,12-13H,10-11,14H2,1-3H3,(H,21,24).
What are the key properties of 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide?
3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide has a molecular weight of 388.49 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide is sourced from PubChem (CID 113145325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).