(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid

C9H9ClN2O6S2 — CID 80742224

IUPAC(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H9ClN2O6S2/c10-8-6(12(15)16)4-7(19-8)20(17,18)11-3-1-2-5(11)9(13)14/h4-5H,1-3H2,(H,13,14)/t5-/m0/s1
InChIKeyAFAATMIXEBXCTJ-YFKPBYRVSA-N
MW340.77 g/mol
LogP1.55
Rot. Bonds4

About (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 80742224) has the molecular formula C9H9ClN2O6S2 and a molecular weight of 340.77 g/mol. Its IUPAC name is (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID80742224
Molecular FormulaC9H9ClN2O6S2
Molecular Weight340.77 g/mol
Exact Mass339.96
IUPAC Name(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H9ClN2O6S2/c10-8-6(12(15)16)4-7(19-8)20(17,18)11-3-1-2-5(11)9(13)14/h4-5H,1-3H2,(H,13,14)/t5-/m0/s1
InChIKeyAFAATMIXEBXCTJ-YFKPBYRVSA-N
XLogP1.55
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106668722
(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 80742267
(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
CID 104967304
8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 80735459
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 80578410
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine
CID 82755670
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid (CID 80742224) is (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is AFAATMIXEBXCTJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9ClN2O6S2/c10-8-6(12(15)16)4-7(19-8)20(17,18)11-3-1-2-5(11)9(13)14/h4-5H,1-3H2,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 340.77 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80742224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).