N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide

C19H23N5O3S — CID 37091540

IUPACN-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1cnc2c(S(=O)(=O)N3CCN(CC(=O)NCCC#N)CC3)cccc2c1
InChIInChI=1S/C19H23N5O3S/c1-15-12-16-4-2-5-17(19(16)22-13-15)28(26,27)24-10-8-23(9-11-24)14-18(25)21-7-3-6-20/h2,4-5,12-13H,3,7-11,14H2,1H3,(H,21,25)
InChIKeyFGUZQLPKWCIHFN-UHFFFAOYSA-N
MW401.49 g/mol
LogP0.88
Rot. Bonds6

About N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide

N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 37091540) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
PubChem CID37091540
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1cnc2c(S(=O)(=O)N3CCN(CC(=O)NCCC#N)CC3)cccc2c1
InChIInChI=1S/C19H23N5O3S/c1-15-12-16-4-2-5-17(19(16)22-13-15)28(26,27)24-10-8-23(9-11-24)14-18(25)21-7-3-6-20/h2,4-5,12-13H,3,7-11,14H2,1H3,(H,21,25)
InChIKeyFGUZQLPKWCIHFN-UHFFFAOYSA-N
XLogP0.88
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 31990964
N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 46444234
N-cyclopentyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 46444315
N-(3-chloro-4-cyanophenyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 31991565
N-(2-ethylphenyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 37089341
3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
CID 86989080
N,N-diethyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 33346978
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 37088720
3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 31992064
2-[2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethoxy]benzonitrile
CID 55989762
N-(2-cyanoethyl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 39012931
N-(2-fluorophenyl)-3-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]propanamide
CID 31992841

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide (CID 37091540) is N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide is Cc1cnc2c(S(=O)(=O)N3CCN(CC(=O)NCCC#N)CC3)cccc2c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is FGUZQLPKWCIHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-15-12-16-4-2-5-17(19(16)22-13-15)28(26,27)24-10-8-23(9-11-24)14-18(25)21-7-3-6-20/h2,4-5,12-13H,3,7-11,14H2,1H3,(H,21,25).
What are the key properties of N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide?
N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 37091540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).