1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid

C11H11ClN2O6S — CID 63031991

IUPAC1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C11H11ClN2O6S/c12-9-2-1-8(14(17)18)5-10(9)21(19,20)13-4-3-7(6-13)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyIEWDOTFRFNVCIG-UHFFFAOYSA-N
MW334.74 g/mol
LogP1.34
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63031991) has the molecular formula C11H11ClN2O6S and a molecular weight of 334.74 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63031991
Molecular FormulaC11H11ClN2O6S
Molecular Weight334.74 g/mol
Exact Mass334.00
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C11H11ClN2O6S/c12-9-2-1-8(14(17)18)5-10(9)21(19,20)13-4-3-7(6-13)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyIEWDOTFRFNVCIG-UHFFFAOYSA-N
XLogP1.34
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 4316624
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
1-(2-chloro-5-nitrophenyl)sulfonyl-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 3311653
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 4233915
N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 3523433

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 63031991) is 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is IEWDOTFRFNVCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6S/c12-9-2-1-8(14(17)18)5-10(9)21(19,20)13-4-3-7(6-13)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16).
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 334.74 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).