4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline

C15H18N2O2S2 — CID 61128133

IUPAC4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCCC1c1cccs1
InChIInChI=1S/C15H18N2O2S2/c1-11-6-7-12(16)10-15(11)21(18,19)17-8-2-4-13(17)14-5-3-9-20-14/h3,5-7,9-10,13H,2,4,8,16H2,1H3
InChIKeyTZODISCYMGVICT-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.16
Rot. Bonds3

About 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline

4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 61128133) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
PubChem CID61128133
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCCC1c1cccs1
InChIInChI=1S/C15H18N2O2S2/c1-11-6-7-12(16)10-15(11)21(18,19)17-8-2-4-13(17)14-5-3-9-20-14/h3,5-7,9-10,13H,2,4,8,16H2,1H3
InChIKeyTZODISCYMGVICT-UHFFFAOYSA-N
XLogP3.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 61125963
(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502924
4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline
CID 61108236
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 51550798
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355
1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
CID 53096178
3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 26947446
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194307

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline (CID 61128133) is 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline is Cc1ccc(N)cc1S(=O)(=O)N1CCCC1c1cccs1.
What is the InChIKey of 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is TZODISCYMGVICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-11-6-7-12(16)10-15(11)21(18,19)17-8-2-4-13(17)14-5-3-9-20-14/h3,5-7,9-10,13H,2,4,8,16H2,1H3.
What are the key properties of 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline?
4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline has a molecular weight of 322.46 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 61128133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).