2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide

C18H19N3O3S — CID 100799942

IUPAC2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1
InChIInChI=1S/C18H19N3O3S/c1-25(23,24)21(13-16-5-3-2-4-6-16)14-18(22)20-17-9-7-15(8-10-17)11-12-19/h2-10H,11,13-14H2,1H3,(H,20,22)
InChIKeyWMACHMHURAPPOH-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.15
Rot. Bonds7

About 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide

2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 100799942) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID100799942
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1
InChIInChI=1S/C18H19N3O3S/c1-25(23,24)21(13-16-5-3-2-4-6-16)14-18(22)20-17-9-7-15(8-10-17)11-12-19/h2-10H,11,13-14H2,1H3,(H,20,22)
InChIKeyWMACHMHURAPPOH-UHFFFAOYSA-N
XLogP2.15
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-N-(4-iodophenyl)acetamide
CID 1315450
2-[benzyl(methylsulfonyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113150464
2-[benzenesulfonyl(ethyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100798933
2-[benzyl(methylsulfonyl)amino]-N-(3-cyanophenyl)acetamide
CID 99621516
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 838547
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797716
N-(3-acetamidophenyl)-2-[benzyl(methylsulfonyl)amino]acetamide
CID 42560660
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
N-(4-cyanophenyl)-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 113151892
2-[benzyl(methylsulfonyl)amino]-N-(3-bromophenyl)acetamide
CID 1021180
2-[benzyl(methylsulfonyl)amino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99967333
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-iodophenyl)acetamide
CID 2301952

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide (CID 100799942) is 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is WMACHMHURAPPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-25(23,24)21(13-16-5-3-2-4-6-16)14-18(22)20-17-9-7-15(8-10-17)11-12-19/h2-10H,11,13-14H2,1H3,(H,20,22).
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide?
2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 100799942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).