N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide

C10H18N2O3S — CID 82181522

IUPACN-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide
SMILESCCCCN(C)C(=O)CS(=O)(=O)CCC#N
InChIInChI=1S/C10H18N2O3S/c1-3-4-7-12(2)10(13)9-16(14,15)8-5-6-11/h3-5,7-9H2,1-2H3
InChIKeyBGSWMKWCSBFHMT-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.57
Rot. Bonds7

About N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide

N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide (PubChem CID 82181522) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide
PubChem CID82181522
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC NameN-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide
SMILESCCCCN(C)C(=O)CS(=O)(=O)CCC#N
InChIInChI=1S/C10H18N2O3S/c1-3-4-7-12(2)10(13)9-16(14,15)8-5-6-11/h3-5,7-9H2,1-2H3
InChIKeyBGSWMKWCSBFHMT-UHFFFAOYSA-N
XLogP0.57
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonylpropanoic acid
CID 82180523
N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide
CID 61210411
N-butyl-N-methyl-2-(piperidin-3-ylmethylsulfonyl)acetamide
CID 82182087
N-(2-cyanoethyl)-N-methyl-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanamide
CID 114232257
2-(3-cyanopropylsulfonyl)-N-cyclohexyl-N-methylacetamide
CID 82183152
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
2-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39076479
1-butyl-3-(cyanomethyl)-1-methylurea
CID 108864807
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186
N-butyl-N-methylacetamide;ethane
CID 142088805
methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
CID 64689982
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide?
The IUPAC name of N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide (CID 82181522) is N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide.
What is the SMILES notation for N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide?
The canonical SMILES for N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide is CCCCN(C)C(=O)CS(=O)(=O)CCC#N.
What is the InChIKey of N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide?
The InChIKey is BGSWMKWCSBFHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-3-4-7-12(2)10(13)9-16(14,15)8-5-6-11/h3-5,7-9H2,1-2H3.
What are the key properties of N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide?
N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide has a molecular weight of 246.33 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide is sourced from PubChem (CID 82181522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).