3-piperazin-4-ium-1-ylsulfonylbenzoate

C11H14N2O4S — CID 39369371

IUPAC3-piperazin-4-ium-1-ylsulfonylbenzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)N2CC[NH2+]CC2)c1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-2-1-3-10(8-9)18(16,17)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2,(H,14,15)
InChIKeyCNNUKFLDDDZWKX-UHFFFAOYSA-N
MW270.31 g/mol
LogP-2.38
Rot. Bonds3

About 3-piperazin-4-ium-1-ylsulfonylbenzoate

3-piperazin-4-ium-1-ylsulfonylbenzoate (PubChem CID 39369371) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-piperazin-4-ium-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name3-piperazin-4-ium-1-ylsulfonylbenzoate
PubChem CID39369371
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-piperazin-4-ium-1-ylsulfonylbenzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)N2CC[NH2+]CC2)c1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-2-1-3-10(8-9)18(16,17)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2,(H,14,15)
InChIKeyCNNUKFLDDDZWKX-UHFFFAOYSA-N
XLogP-2.38
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
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3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 4094310
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 6985862

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-4-ium-1-ylsulfonylbenzoate?
The IUPAC name of 3-piperazin-4-ium-1-ylsulfonylbenzoate (CID 39369371) is 3-piperazin-4-ium-1-ylsulfonylbenzoate.
What is the SMILES notation for 3-piperazin-4-ium-1-ylsulfonylbenzoate?
The canonical SMILES for 3-piperazin-4-ium-1-ylsulfonylbenzoate is O=C([O-])c1cccc(S(=O)(=O)N2CC[NH2+]CC2)c1.
What is the InChIKey of 3-piperazin-4-ium-1-ylsulfonylbenzoate?
The InChIKey is CNNUKFLDDDZWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)9-2-1-3-10(8-9)18(16,17)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2,(H,14,15).
What are the key properties of 3-piperazin-4-ium-1-ylsulfonylbenzoate?
3-piperazin-4-ium-1-ylsulfonylbenzoate has a molecular weight of 270.31 g/mol, XLogP of -2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-4-ium-1-ylsulfonylbenzoate is sourced from PubChem (CID 39369371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).