N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide

C21H26N4O5S — CID 166434939

IUPACN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)Cc3ccco3)CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-29-18-5-7-20(8-6-18)31(27,28)25-13-11-23(12-14-25)17-21(26)24(10-3-9-22)16-19-4-2-15-30-19/h2,4-8,15H,3,10-14,16-17H2,1H3
InChIKeyCTCODSAWBIZHLT-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.54
Rot. Bonds9

About N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide

N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 166434939) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID166434939
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)Cc3ccco3)CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-29-18-5-7-20(8-6-18)31(27,28)25-13-11-23(12-14-25)17-21(26)24(10-3-9-22)16-19-4-2-15-30-19/h2,4-8,15H,3,10-14,16-17H2,1H3
InChIKeyCTCODSAWBIZHLT-UHFFFAOYSA-N
XLogP1.54
TPSA107.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 25482636
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8616057
(3S)-1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 94409683
N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55437095
3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78823036
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78819072
N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 39973526
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78823071
N-(2-cyanoethyl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(furan-2-ylmethyl)propanamide
CID 47008033
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 38846442
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide (CID 166434939) is N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide is COc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)Cc3ccco3)CC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is CTCODSAWBIZHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-29-18-5-7-20(8-6-18)31(27,28)25-13-11-23(12-14-25)17-21(26)24(10-3-9-22)16-19-4-2-15-30-19/h2,4-8,15H,3,10-14,16-17H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 1.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 166434939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).