2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

C22H30N2O4S — CID 94027893

IUPAC2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-5-28-20-13-11-19(12-14-20)24(29(4,26)27)16-22(25)23-21(15-17(2)3)18-9-7-6-8-10-18/h6-14,17,21H,5,15-16H2,1-4H3,(H,23,25)/t21-/m1/s1
InChIKeyKBJZSWPRBFPEIL-OAQYLSRUSA-N
MW418.56 g/mol
LogP3.75
Rot. Bonds10

About 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 94027893) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
PubChem CID94027893
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-5-28-20-13-11-19(12-14-20)24(29(4,26)27)16-22(25)23-21(15-17(2)3)18-9-7-6-8-10-18/h6-14,17,21H,5,15-16H2,1-4H3,(H,23,25)/t21-/m1/s1
InChIKeyKBJZSWPRBFPEIL-OAQYLSRUSA-N
XLogP3.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 46778633
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92674290
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902437
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43915575
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94864421
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631647
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28631718
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1-phenylpropyl]acetamide
CID 92681417
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 93487961
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30380028

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (CID 94027893) is 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is CCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is KBJZSWPRBFPEIL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-5-28-20-13-11-19(12-14-20)24(29(4,26)27)16-22(25)23-21(15-17(2)3)18-9-7-6-8-10-18/h6-14,17,21H,5,15-16H2,1-4H3,(H,23,25)/t21-/m1/s1.
What are the key properties of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 94027893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).