N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide

C22H30N2O3S — CID 100576420

IUPACN-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
SMILESCC[C@H](NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O)c1ccc(C)cc1C
InChIInChI=1S/C22H30N2O3S/c1-6-21(20-12-9-17(3)13-18(20)4)23-22(25)15-24(28(5,26)27)14-19-10-7-16(2)8-11-19/h7-13,21H,6,14-15H2,1-5H3,(H,23,25)/t21-/m0/s1
InChIKeyKJBIGRDDMKIMGB-NRFANRHFSA-N
MW402.56 g/mol
LogP3.64
Rot. Bonds8

About N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide

N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide (PubChem CID 100576420) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
PubChem CID100576420
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
SMILESCC[C@H](NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O)c1ccc(C)cc1C
InChIInChI=1S/C22H30N2O3S/c1-6-21(20-12-9-17(3)13-18(20)4)23-22(25)15-24(28(5,26)27)14-19-10-7-16(2)8-11-19/h7-13,21H,6,14-15H2,1-5H3,(H,23,25)/t21-/m0/s1
InChIKeyKJBIGRDDMKIMGB-NRFANRHFSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 125063705
2-[benzyl(methylsulfonyl)amino]-N-[1-(2-methylphenyl)propyl]acetamide
CID 133184431
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242549
N-[1-(2,4-dimethylphenyl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 132658877
2-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 100599359
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]acetamide
CID 30219832
N-[1-(2,4-dimethylphenyl)propyl]-3-(4-methylphenyl)propanamide
CID 132650390
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]acetamide
CID 30254324
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]acetamide
CID 30225236
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 30244091
N-[1-(2,4-dimethylphenyl)propyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 43896260
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 100526389

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide (CID 100576420) is N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide is CC[C@H](NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O)c1ccc(C)cc1C.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
The InChIKey is KJBIGRDDMKIMGB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-6-21(20-12-9-17(3)13-18(20)4)23-22(25)15-24(28(5,26)27)14-19-10-7-16(2)8-11-19/h7-13,21H,6,14-15H2,1-5H3,(H,23,25)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide?
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide has a molecular weight of 402.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide is sourced from PubChem (CID 100576420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).