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

C15H18N2O2S2 — CID 61108236

IUPAC4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C15H18N2O2S2/c1-11-4-5-13(16)9-15(11)21(18,19)17-7-2-3-14(17)12-6-8-20-10-12/h4-6,8-10,14H,2-3,7,16H2,1H3
InChIKeyGBISJLFPLYZTKR-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.16
Rot. Bonds3

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

4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 61108236) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline
PubChem CID61108236
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C15H18N2O2S2/c1-11-4-5-13(16)9-15(11)21(18,19)17-7-2-3-14(17)12-6-8-20-10-12/h4-6,8-10,14H,2-3,7,16H2,1H3
InChIKeyGBISJLFPLYZTKR-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

4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 61128133
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94638176
3-methyl-4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 61125963
1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194307
2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline
CID 62022446
1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
CID 53096178
1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 55556292
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 43093346
(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
CID 95079074
(2S)-2-(4-methylphenyl)-1-(2,4,5-trimethylphenyl)sulfonylpiperidine
CID 92502946
N-[4-methyl-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 31812779

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline (CID 61108236) is 4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline is Cc1ccc(N)cc1S(=O)(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is GBISJLFPLYZTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-11-4-5-13(16)9-15(11)21(18,19)17-7-2-3-14(17)12-6-8-20-10-12/h4-6,8-10,14H,2-3,7,16H2,1H3.
What are the key properties of 4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline?
4-methyl-3-(2-thiophen-3-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-3-ylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 61108236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).