N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide

C12H23N5O3S — CID 55697880

IUPACN-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide
SMILESCN(C)CC(=O)N1CCN(S(=O)(=O)N(C)CCC#N)CC1
InChIInChI=1S/C12H23N5O3S/c1-14(2)11-12(18)16-7-9-17(10-8-16)21(19,20)15(3)6-4-5-13/h4,6-11H2,1-3H3
InChIKeyCDVCLARMOUFPRQ-UHFFFAOYSA-N
MW317.42 g/mol
LogP-1.22
Rot. Bonds6

About N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide

N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide (PubChem CID 55697880) has the molecular formula C12H23N5O3S and a molecular weight of 317.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide
PubChem CID55697880
Molecular FormulaC12H23N5O3S
Molecular Weight317.42 g/mol
Exact Mass317.15
IUPAC NameN-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide
SMILESCN(C)CC(=O)N1CCN(S(=O)(=O)N(C)CCC#N)CC1
InChIInChI=1S/C12H23N5O3S/c1-14(2)11-12(18)16-7-9-17(10-8-16)21(19,20)15(3)6-4-5-13/h4,6-11H2,1-3H3
InChIKeyCDVCLARMOUFPRQ-UHFFFAOYSA-N
XLogP-1.22
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide
CID 86869042
3-[7-(2-Cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile
CID 10664321
3-[8-(2-Cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile
CID 10689892
3-[4-(2-Cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile
CID 59557663
N-(4-acetylpiperazin-1-yl)sulfonyl-N-(cyanomethyl)acetamide
CID 171517709
3-(4-Ethyl-2,3-dioxopiperazin-1-yl)propanenitrile
CID 24703732
3-[Methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]propanenitrile
CID 28387323
4-acetyl-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
CID 35430985
N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide
CID 35431286
2-(4-acetylpiperazin-1-yl)-N-(2-cyanoethyl)-N-methylacetamide
CID 43213979
N-(2-cyanoethyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 43213999
N-(2-cyanoethyl)-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
CID 43214006

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide (CID 55697880) is N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide is CN(C)CC(=O)N1CCN(S(=O)(=O)N(C)CCC#N)CC1.
What is the InChIKey of N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide?
The InChIKey is CDVCLARMOUFPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S/c1-14(2)11-12(18)16-7-9-17(10-8-16)21(19,20)15(3)6-4-5-13/h4,6-11H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide?
N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide has a molecular weight of 317.42 g/mol, XLogP of -1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 55697880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).