N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide

C20H23N3O3S — CID 17485358

IUPACN-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide
SMILESCCC(C)c1ccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N3O3S/c1-4-15(2)17-8-10-18(11-9-17)22-20(24)14-23(27(3,25)26)19-7-5-6-16(12-19)13-21/h5-12,15H,4,14H2,1-3H3,(H,22,24)
InChIKeyYHXNAWNRYJTMGS-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.48
Rot. Bonds7

About N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide

N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide (PubChem CID 17485358) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide
PubChem CID17485358
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide
SMILESCCC(C)c1ccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N3O3S/c1-4-15(2)17-8-10-18(11-9-17)22-20(24)14-23(27(3,25)26)19-7-5-6-16(12-19)13-21/h5-12,15H,4,14H2,1-3H3,(H,22,24)
InChIKeyYHXNAWNRYJTMGS-UHFFFAOYSA-N
XLogP3.48
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyano-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 25486951
N-(3-cyanophenyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 113153763
2-(3-cyano-N-methylsulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 51333753
N-(3-cyanophenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 113155193
2-(3-cyano-N-methylsulfonylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 134044336
3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113146899
2-(4-chloro-N-methylsulfonylanilino)-N-(3-cyanophenyl)acetamide
CID 113154863
2-(N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 51343028
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
N-[1-(1-adamantyl)ethyl]-2-(3-cyano-N-methylsulfonylanilino)acetamide
CID 42937091
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 51343111

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide (CID 17485358) is N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide is CCC(C)c1ccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide?
The InChIKey is YHXNAWNRYJTMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-15(2)17-8-10-18(11-9-17)22-20(24)14-23(27(3,25)26)19-7-5-6-16(12-19)13-21/h5-12,15H,4,14H2,1-3H3,(H,22,24).
What are the key properties of N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide?
N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide has a molecular weight of 385.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 17485358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).