2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C22H31N3O4S — CID 99949630

IUPAC2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H31N3O4S/c1-17(2)15-21(18-11-13-20(29-5)14-12-18)23-22(26)16-25(30(27,28)24(3)4)19-9-7-6-8-10-19/h6-14,17,21H,15-16H2,1-5H3,(H,23,26)/t21-/m1/s1
InChIKeyKECOGOOKJRGTBF-OAQYLSRUSA-N
MW433.57 g/mol
LogP3.21
Rot. Bonds10

About 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 99949630) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID99949630
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H31N3O4S/c1-17(2)15-21(18-11-13-20(29-5)14-12-18)23-22(26)16-25(30(27,28)24(3)4)19-9-7-6-8-10-19/h6-14,17,21H,15-16H2,1-5H3,(H,23,26)/t21-/m1/s1
InChIKeyKECOGOOKJRGTBF-OAQYLSRUSA-N
XLogP3.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43915575
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92682522
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92679063
2-[N-(dimethylsulfamoyl)anilino]-N-(4-methoxyphenyl)acetamide
CID 3363391
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43916160
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30397252
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92674290
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94019164
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43886231
2-[N-(dimethylsulfamoyl)anilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2976396

Frequently Asked Questions

What is the IUPAC name of 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 99949630) is 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is KECOGOOKJRGTBF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-17(2)15-21(18-11-13-20(29-5)14-12-18)23-22(26)16-25(30(27,28)24(3)4)19-9-7-6-8-10-19/h6-14,17,21H,15-16H2,1-5H3,(H,23,26)/t21-/m1/s1.
What are the key properties of 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 433.57 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 99949630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).