2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol

C10H13ClN2O5S2 — CID 114797404

IUPAC2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCC(CCO)C2)sc1Cl
InChIInChI=1S/C10H13ClN2O5S2/c11-10-8(13(15)16)5-9(19-10)20(17,18)12-3-1-7(6-12)2-4-14/h5,7,14H,1-4,6H2
InChIKeyKBNRIQRIOLWIIG-UHFFFAOYSA-N
MW340.81 g/mol
LogP1.70
Rot. Bonds5

About 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol

2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 114797404) has the molecular formula C10H13ClN2O5S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
PubChem CID114797404
Molecular FormulaC10H13ClN2O5S2
Molecular Weight340.81 g/mol
Exact Mass340.00
IUPAC Name2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCC(CCO)C2)sc1Cl
InChIInChI=1S/C10H13ClN2O5S2/c11-10-8(13(15)16)5-9(19-10)20(17,18)12-3-1-7(6-12)2-4-14/h5,7,14H,1-4,6H2
InChIKeyKBNRIQRIOLWIIG-UHFFFAOYSA-N
XLogP1.70
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.70
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)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
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
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
CID 81452738
2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744905
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 112628557
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol (CID 114797404) is 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCC(CCO)C2)sc1Cl.
What is the InChIKey of 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is KBNRIQRIOLWIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S2/c11-10-8(13(15)16)5-9(19-10)20(17,18)12-3-1-7(6-12)2-4-14/h5,7,14H,1-4,6H2.
What are the key properties of 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol?
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 340.81 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114797404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).