2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

C21H28N2O3S — CID 30401307

IUPAC2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCc1cc(C)c([C@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O3S/c1-15-11-17(3)20(12-16(15)2)18(4)22-21(24)14-23(27(5,25)26)13-19-9-7-6-8-10-19/h6-12,18H,13-14H2,1-5H3,(H,22,24)/t18-/m0/s1
InChIKeyYJXSKCHNRHKFNS-SFHVURJKSA-N
MW388.53 g/mol
LogP3.25
Rot. Bonds7

About 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 30401307) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
PubChem CID30401307
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCc1cc(C)c([C@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O3S/c1-15-11-17(3)20(12-16(15)2)18(4)22-21(24)14-23(27(5,25)26)13-19-9-7-6-8-10-19/h6-12,18H,13-14H2,1-5H3,(H,22,24)/t18-/m0/s1
InChIKeyYJXSKCHNRHKFNS-SFHVURJKSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906283
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 100526389
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 94864258
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401079
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401389
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 125063705
2-[benzyl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 133178675
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401552
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401445
2-[benzenesulfonyl(ethyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906259
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906224
2-[methyl(methylsulfonyl)amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30464802

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 30401307) is 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is Cc1cc(C)c([C@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The InChIKey is YJXSKCHNRHKFNS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15-11-17(3)20(12-16(15)2)18(4)22-21(24)14-23(27(5,25)26)13-19-9-7-6-8-10-19/h6-12,18H,13-14H2,1-5H3,(H,22,24)/t18-/m0/s1.
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 388.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 30401307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).