2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile

C19H19N4O3S+ — CID 9347886

IUPAC2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H18N4O3S/c20-13-15-5-1-4-8-18(15)27(24,25)23-11-9-22(10-12-23)14-19-21-16-6-2-3-7-17(16)26-19/h1-8H,9-12,14H2/p+1
InChIKeyIDMHBTYLPZCQER-UHFFFAOYSA-O
MW383.45 g/mol
LogP0.79
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile

2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile (PubChem CID 9347886) has the molecular formula C19H19N4O3S+ and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile
PubChem CID9347886
Molecular FormulaC19H19N4O3S+
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC Name2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H18N4O3S/c20-13-15-5-1-4-8-18(15)27(24,25)23-11-9-22(10-12-23)14-19-21-16-6-2-3-7-17(16)26-19/h1-8H,9-12,14H2/p+1
InChIKeyIDMHBTYLPZCQER-UHFFFAOYSA-O
XLogP0.79
TPSA91.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole
CID 8797178
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone
CID 9348366
2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286719
2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 7998396
2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678232
4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26668230
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86916728
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9286763
2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286647
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile (CID 9347886) is 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The InChIKey is IDMHBTYLPZCQER-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N4O3S/c20-13-15-5-1-4-8-18(15)27(24,25)23-11-9-22(10-12-23)14-19-21-16-6-2-3-7-17(16)26-19/h1-8H,9-12,14H2/p+1.
What are the key properties of 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile?
2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile has a molecular weight of 383.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9347886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).