2-benzylsulfonylpyrazolidine-1-carboxylic acid

C11H14N2O4S — CID 18470079

IUPAC2-benzylsulfonylpyrazolidine-1-carboxylic acid
SMILESO=C(O)N1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H14N2O4S/c14-11(15)12-7-4-8-13(12)18(16,17)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,14,15)
InChIKeyCJNSIERDEPBFAE-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.12
Rot. Bonds3

About 2-benzylsulfonylpyrazolidine-1-carboxylic acid

2-benzylsulfonylpyrazolidine-1-carboxylic acid (PubChem CID 18470079) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-benzylsulfonylpyrazolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzylsulfonylpyrazolidine-1-carboxylic acid
PubChem CID18470079
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name2-benzylsulfonylpyrazolidine-1-carboxylic acid
SMILESO=C(O)N1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H14N2O4S/c14-11(15)12-7-4-8-13(12)18(16,17)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,14,15)
InChIKeyCJNSIERDEPBFAE-UHFFFAOYSA-N
XLogP1.12
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-benzylsulfonylpyrazolidin-1-yl)-5-phenylpentan-1-one
CID 10200183
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
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(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
CID 67131918
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
CID 140984157
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
CID 140984161
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonylpyrazolidine-1-carboxylic acid?
The IUPAC name of 2-benzylsulfonylpyrazolidine-1-carboxylic acid (CID 18470079) is 2-benzylsulfonylpyrazolidine-1-carboxylic acid.
What is the SMILES notation for 2-benzylsulfonylpyrazolidine-1-carboxylic acid?
The canonical SMILES for 2-benzylsulfonylpyrazolidine-1-carboxylic acid is O=C(O)N1CCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfonylpyrazolidine-1-carboxylic acid?
The InChIKey is CJNSIERDEPBFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)12-7-4-8-13(12)18(16,17)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,14,15).
What are the key properties of 2-benzylsulfonylpyrazolidine-1-carboxylic acid?
2-benzylsulfonylpyrazolidine-1-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonylpyrazolidine-1-carboxylic acid is sourced from PubChem (CID 18470079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).