1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine

C9H11ClN2O4S2 — CID 80742308

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C9H11ClN2O4S2/c1-6-2-3-11(5-6)18(15,16)8-4-7(12(13)14)9(10)17-8/h4,6H,2-3,5H2,1H3
InChIKeyKXDIJYAFRPNVHF-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.34
Rot. Bonds3

About 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine (PubChem CID 80742308) has the molecular formula C9H11ClN2O4S2 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
PubChem CID80742308
Molecular FormulaC9H11ClN2O4S2
Molecular Weight310.78 g/mol
Exact Mass309.98
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C9H11ClN2O4S2/c1-6-2-3-11(5-6)18(15,16)8-4-7(12(13)14)9(10)17-8/h4,6H,2-3,5H2,1H3
InChIKeyKXDIJYAFRPNVHF-UHFFFAOYSA-N
XLogP2.34
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.34
H-Bond Donors ≤ 50
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-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
CID 81452738
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
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)sulfonylpiperidine-3-carboxylic acid
CID 80736027
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
CID 104967304
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine
CID 82755670
4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
CID 80742515

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine (CID 80742308) is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine is CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine?
The InChIKey is KXDIJYAFRPNVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S2/c1-6-2-3-11(5-6)18(15,16)8-4-7(12(13)14)9(10)17-8/h4,6H,2-3,5H2,1H3.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine?
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine has a molecular weight of 310.78 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine is sourced from PubChem (CID 80742308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).