2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline

C15H18N2O2S2 — CID 62022446

IUPAC2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline
SMILESNc1ccccc1CS(=O)(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C15H18N2O2S2/c16-14-5-2-1-4-13(14)11-21(18,19)17-8-3-6-15(17)12-7-9-20-10-12/h1-2,4-5,7,9-10,15H,3,6,8,11,16H2
InChIKeyHMXCABBKHJJOPP-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.00
Rot. Bonds4

About 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline

2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline (PubChem CID 62022446) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline
PubChem CID62022446
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC Name2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline
SMILESNc1ccccc1CS(=O)(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C15H18N2O2S2/c16-14-5-2-1-4-13(14)11-21(18,19)17-8-3-6-15(17)12-7-9-20-10-12/h1-2,4-5,7,9-10,15H,3,6,8,11,16H2
InChIKeyHMXCABBKHJJOPP-UHFFFAOYSA-N
XLogP3.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline?
The IUPAC name of 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline (CID 62022446) is 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline?
The canonical SMILES for 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline is Nc1ccccc1CS(=O)(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline?
The InChIKey is HMXCABBKHJJOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c16-14-5-2-1-4-13(14)11-21(18,19)17-8-3-6-15(17)12-7-9-20-10-12/h1-2,4-5,7,9-10,15H,3,6,8,11,16H2.
What are the key properties of 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline?
2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline has a molecular weight of 322.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline is sourced from PubChem (CID 62022446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).