2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline

C13H20N2O3S — CID 79188219

IUPAC2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CC(C)C(C)C2)c(N)c1
InChIInChI=1S/C13H20N2O3S/c1-9-7-15(8-10(9)2)19(16,17)13-5-4-11(18-3)6-12(13)14/h4-6,9-10H,7-8,14H2,1-3H3
InChIKeyFKHMYLHSCVJQIR-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.55
Rot. Bonds3

About 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline (PubChem CID 79188219) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline
PubChem CID79188219
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CC(C)C(C)C2)c(N)c1
InChIInChI=1S/C13H20N2O3S/c1-9-7-15(8-10(9)2)19(16,17)13-5-4-11(18-3)6-12(13)14/h4-6,9-10H,7-8,14H2,1-3H3
InChIKeyFKHMYLHSCVJQIR-UHFFFAOYSA-N
XLogP1.55
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.55
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

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5-methoxy-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
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2-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-5-methoxyaniline
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1-(2-amino-4-methoxyphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096099
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
2-(2,2-dimethylmorpholin-4-yl)sulfonyl-5-methoxyaniline
CID 43592433
[4-(2-amino-4-methoxyphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81195535
4-(2,4-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 19682685
4-(4-methoxy-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 47304289
5-methoxy-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882388

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline?
The IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline (CID 79188219) is 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline?
The canonical SMILES for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline is COc1ccc(S(=O)(=O)N2CC(C)C(C)C2)c(N)c1.
What is the InChIKey of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline?
The InChIKey is FKHMYLHSCVJQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-7-15(8-10(9)2)19(16,17)13-5-4-11(18-3)6-12(13)14/h4-6,9-10H,7-8,14H2,1-3H3.
What are the key properties of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline?
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline has a molecular weight of 284.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline is sourced from PubChem (CID 79188219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).