(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol

C8H9ClN2O6S2 — CID 80742267

IUPAC(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)sc1Cl
InChIInChI=1S/C8H9ClN2O6S2/c9-8-4(11(14)15)1-7(18-8)19(16,17)10-2-5(12)6(13)3-10/h1,5-6,12-13H,2-3H2/t5-,6+
InChIKeyHIUQXLRHZQLPBP-OLQVQODUSA-N
MW328.76 g/mol
LogP0.04
Rot. Bonds3

About (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol

(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol (PubChem CID 80742267) has the molecular formula C8H9ClN2O6S2 and a molecular weight of 328.76 g/mol. Its IUPAC name is (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
PubChem CID80742267
Molecular FormulaC8H9ClN2O6S2
Molecular Weight328.76 g/mol
Exact Mass327.96
IUPAC Name(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)sc1Cl
InChIInChI=1S/C8H9ClN2O6S2/c9-8-4(11(14)15)1-7(18-8)19(16,17)10-2-5(12)6(13)3-10/h1,5-6,12-13H,2-3H2/t5-,6+
InChIKeyHIUQXLRHZQLPBP-OLQVQODUSA-N
XLogP0.04
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)sulfonylpyrrolidine-3,4-diol
CID 106668722
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 80735459
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027
(4aS,7aS)-6-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681204
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
CID 80742515
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol (CID 80742267) is (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol is O=[N+]([O-])c1cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)sc1Cl.
What is the InChIKey of (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol?
The InChIKey is HIUQXLRHZQLPBP-OLQVQODUSA-N. The full InChI is InChI=1S/C8H9ClN2O6S2/c9-8-4(11(14)15)1-7(18-8)19(16,17)10-2-5(12)6(13)3-10/h1,5-6,12-13H,2-3H2/t5-,6+.
What are the key properties of (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol?
(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol has a molecular weight of 328.76 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 80742267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).