2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide

C7H13N3O3S — CID 81187394

IUPAC2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide
SMILESCC(CN)S(=O)(=O)CC(=O)NCC#N
InChIInChI=1S/C7H13N3O3S/c1-6(4-9)14(12,13)5-7(11)10-3-2-8/h6H,3-5,9H2,1H3,(H,10,11)
InChIKeyMBYAWROCCIRRPJ-UHFFFAOYSA-N
MW219.27 g/mol
LogP-1.61
Rot. Bonds5

About 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide

2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide (PubChem CID 81187394) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide
PubChem CID81187394
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide
SMILESCC(CN)S(=O)(=O)CC(=O)NCC#N
InChIInChI=1S/C7H13N3O3S/c1-6(4-9)14(12,13)5-7(11)10-3-2-8/h6H,3-5,9H2,1H3,(H,10,11)
InChIKeyMBYAWROCCIRRPJ-UHFFFAOYSA-N
XLogP-1.61
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylbutanoate
CID 66113979
N-(cyanomethyl)-3-methylbutanamide
CID 4630751
2-(2-aminopropylsulfonyl)-N-(2-cyanoethyl)acetamide
CID 81190030
2-(4-aminophenyl)sulfonyl-N-(cyanomethyl)acetamide
CID 61368216
2-amino-N-(cyanomethyl)-3-methylbutanamide
CID 61253488
2-(aminomethoxy)-N-(cyanomethyl)acetamide
CID 146237551
5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid
CID 62965259
N-(cyanomethyl)-3,4,4-trimethylpentanamide
CID 63820858
7-amino-N-(cyanomethyl)heptanamide
CID 61254077
N-ethyl-2-[1-(2-methylpropylamino)propan-2-ylsulfonyl]acetamide
CID 114232530
N-(cyanomethyl)-2-[(N'-methylcarbamimidoyl)amino]acetamide
CID 130626263
methyl 2-(aminomethyl)-3-cyanopropanoate
CID 158944496

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide (CID 81187394) is 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide is CC(CN)S(=O)(=O)CC(=O)NCC#N.
What is the InChIKey of 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide?
The InChIKey is MBYAWROCCIRRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c1-6(4-9)14(12,13)5-7(11)10-3-2-8/h6H,3-5,9H2,1H3,(H,10,11).
What are the key properties of 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide?
2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide has a molecular weight of 219.27 g/mol, XLogP of -1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropan-2-ylsulfonyl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 81187394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).