N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide

C21H28N2O3S — CID 132658890

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N(C(C)C(=O)NC(C)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-14-7-11-20(12-8-14)23(27(6,25)26)18(5)21(24)22-17(4)19-10-9-15(2)16(3)13-19/h7-13,17-18H,1-6H3,(H,22,24)
InChIKeyCYLUEZGCKCGGNH-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.64
Rot. Bonds6

About N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide

N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 132658890) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID132658890
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N(C(C)C(=O)NC(C)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-14-7-11-20(12-8-14)23(27(6,25)26)18(5)21(24)22-17(4)19-10-9-15(2)16(3)13-19/h7-13,17-18H,1-6H3,(H,22,24)
InChIKeyCYLUEZGCKCGGNH-UHFFFAOYSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 43875538
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012958
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 94012957
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]propanamide
CID 124549731
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 92675455
(2R)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28634282
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064121
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064120
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012175
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(2R)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125081372

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (CID 132658890) is N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N(C(C)C(=O)NC(C)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is CYLUEZGCKCGGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-14-7-11-20(12-8-14)23(27(6,25)26)18(5)21(24)22-17(4)19-10-9-15(2)16(3)13-19/h7-13,17-18H,1-6H3,(H,22,24).
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 388.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 132658890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).