2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide

C18H21N4O4S+ — CID 9286763

IUPAC2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CC[NH+](CC(=O)NCc2ccco2)CC1
InChIInChI=1S/C18H20N4O4S/c19-12-15-4-1-2-6-17(15)27(24,25)22-9-7-21(8-10-22)14-18(23)20-13-16-5-3-11-26-16/h1-6,11H,7-10,13-14H2,(H,20,23)/p+1
InChIKeyKRUVUJUBDGUWNI-UHFFFAOYSA-O
MW389.46 g/mol
LogP-0.64
Rot. Bonds6

About 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 9286763) has the molecular formula C18H21N4O4S+ and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID9286763
Molecular FormulaC18H21N4O4S+
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CC[NH+](CC(=O)NCc2ccco2)CC1
InChIInChI=1S/C18H20N4O4S/c19-12-15-4-1-2-6-17(15)27(24,25)22-9-7-21(8-10-22)14-18(23)20-13-16-5-3-11-26-16/h1-6,11H,7-10,13-14H2,(H,20,23)/p+1
InChIKeyKRUVUJUBDGUWNI-UHFFFAOYSA-O
XLogP-0.64
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745661
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 9223461
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7998629
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9286826
1-(2-cyanophenyl)sulfonyl-N-(furan-2-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 55447623
2-[(2-cyanophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)acetamide
CID 94804302
2-(2-cyano-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 113157141
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9286824
2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)-N-(furan-2-ylmethyl)acetamide
CID 82099379
2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286719
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 9286763) is 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide is N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CC(=O)NCc2ccco2)CC1.
What is the InChIKey of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is KRUVUJUBDGUWNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O4S/c19-12-15-4-1-2-6-17(15)27(24,25)22-9-7-21(8-10-22)14-18(23)20-13-16-5-3-11-26-16/h1-6,11H,7-10,13-14H2,(H,20,23)/p+1.
What are the key properties of 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 389.46 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 9286763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).