1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine

C14H14N2O4S2 — CID 43001355

IUPAC1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C14H14N2O4S2/c17-16(18)11-5-7-12(8-6-11)22(19,20)15-9-1-3-13(15)14-4-2-10-21-14/h2,4-8,10,13H,1,3,9H2
InChIKeyDERVOFBKLWDICD-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine

1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine (PubChem CID 43001355) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
PubChem CID43001355
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C14H14N2O4S2/c17-16(18)11-5-7-12(8-6-11)22(19,20)15-9-1-3-13(15)14-4-2-10-21-14/h2,4-8,10,13H,1,3,9H2
InChIKeyDERVOFBKLWDICD-UHFFFAOYSA-N
XLogP3.18
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.18
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-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 26947446
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-2-thiophen-2-ylpyrrolidine
CID 134035739
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 51550798
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
2-(4-nitrophenyl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51152877
1-(2-fluoro-4-nitrophenyl)-2-thiophen-2-ylpyrrolidine
CID 42960310
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine (CID 43001355) is 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC2c2cccs2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine?
The InChIKey is DERVOFBKLWDICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c17-16(18)11-5-7-12(8-6-11)22(19,20)15-9-1-3-13(15)14-4-2-10-21-14/h2,4-8,10,13H,1,3,9H2.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine?
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine has a molecular weight of 338.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine is sourced from PubChem (CID 43001355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).