N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide

C9H16N2O3S — CID 112686400

IUPACN-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide
SMILESCCCN(CC#N)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H16N2O3S/c1-4-6-11(7-5-10)9(12)8(2)15(3,13)14/h8H,4,6-7H2,1-3H3
InChIKeyRSSJXMBOIVMFDP-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.18
Rot. Bonds5

About N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide

N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide (PubChem CID 112686400) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide
PubChem CID112686400
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC NameN-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide
SMILESCCCN(CC#N)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H16N2O3S/c1-4-6-11(7-5-10)9(12)8(2)15(3,13)14/h8H,4,6-7H2,1-3H3
InChIKeyRSSJXMBOIVMFDP-UHFFFAOYSA-N
XLogP0.18
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115772414
N,N-bis(2-chloroethyl)-2-methylsulfonylpropanamide
CID 104520204
1-(cyanomethyl)-3,3-diethyl-1-propylurea
CID 79161064
2-chloro-N-(cyanomethyl)-N-ethylpropanamide
CID 131223053
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104519364
N-(cyanomethyl)-N-[3-(dimethylamino)propyl]-2-methylpropanamide
CID 176757859
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104521764
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104519374
2-[2-methylpropyl(2-methylsulfonylpropanoyl)amino]acetic acid
CID 115730555
N-propyl-N-prop-2-ynyl-2-sulfanylpropanamide
CID 107033460
N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide
CID 62046057
N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide
CID 86819189

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide?
The IUPAC name of N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide (CID 112686400) is N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide?
The canonical SMILES for N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide is CCCN(CC#N)C(=O)C(C)S(C)(=O)=O.
What is the InChIKey of N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide?
The InChIKey is RSSJXMBOIVMFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-4-6-11(7-5-10)9(12)8(2)15(3,13)14/h8H,4,6-7H2,1-3H3.
What are the key properties of N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide?
N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide has a molecular weight of 232.30 g/mol, XLogP of 0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-methylsulfonyl-N-propylpropanamide is sourced from PubChem (CID 112686400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).