2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide

C11H13N3O3S — CID 81193116

IUPAC2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide
SMILESCc1cc(N)ccc1S(=O)(=O)CC(=O)NCC#N
InChIInChI=1S/C11H13N3O3S/c1-8-6-9(13)2-3-10(8)18(16,17)7-11(15)14-5-4-12/h2-3,6H,5,7,13H2,1H3,(H,14,15)
InChIKeyDEYGKUXJSJJXQO-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.01
Rot. Bonds4

About 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide

2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide (PubChem CID 81193116) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide
PubChem CID81193116
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide
SMILESCc1cc(N)ccc1S(=O)(=O)CC(=O)NCC#N
InChIInChI=1S/C11H13N3O3S/c1-8-6-9(13)2-3-10(8)18(16,17)7-11(15)14-5-4-12/h2-3,6H,5,7,13H2,1H3,(H,14,15)
InChIKeyDEYGKUXJSJJXQO-UHFFFAOYSA-N
XLogP-0.01
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)sulfonyl-N-(cyanomethyl)acetamide
CID 61368216
2-(4-amino-2-methylphenyl)sulfonyl-N-cyclopentylacetamide
CID 81191498
2-(4-amino-2-fluorophenyl)sulfonyl-N-(2-cyanoethyl)acetamide
CID 81191698
2-(5-amino-2-methylphenoxy)-N-(cyanomethyl)acetamide
CID 43520211
2-(5-amino-2-methylphenyl)sulfonyl-N-(3-methylbutyl)acetamide
CID 81191373
4-(4-amino-2-methylphenyl)sulfonyl-N-methylbutanamide
CID 81192660
2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
CID 79141432
3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
CID 43323721
2-chloro-5-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43141007
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
methyl 2-[(4-amino-2-methylphenyl)sulfonylamino]acetate
CID 43257168
2-(5-amino-2-methylphenyl)sulfonyl-N-phenylacetamide
CID 81193245

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide (CID 81193116) is 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide is Cc1cc(N)ccc1S(=O)(=O)CC(=O)NCC#N.
What is the InChIKey of 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide?
The InChIKey is DEYGKUXJSJJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-8-6-9(13)2-3-10(8)18(16,17)7-11(15)14-5-4-12/h2-3,6H,5,7,13H2,1H3,(H,14,15).
What are the key properties of 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide?
2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide has a molecular weight of 267.31 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide is sourced from PubChem (CID 81193116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).