1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine

C12H18N2O4S2 — CID 119971740

IUPAC1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC(N)C1
InChIInChI=1S/C12H18N2O4S2/c1-9-3-4-11(19(2,15)16)7-12(9)20(17,18)14-6-5-10(13)8-14/h3-4,7,10H,5-6,8,13H2,1-2H3
InChIKeyGHGOWHPZLZRGHW-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.12
Rot. Bonds3

About 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine

1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine (PubChem CID 119971740) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
PubChem CID119971740
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC(N)C1
InChIInChI=1S/C12H18N2O4S2/c1-9-3-4-11(19(2,15)16)7-12(9)20(17,18)14-6-5-10(13)8-14/h3-4,7,10H,5-6,8,13H2,1-2H3
InChIKeyGHGOWHPZLZRGHW-UHFFFAOYSA-N
XLogP0.12
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 129380794
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971677
N-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 120715329
1-(2-fluoro-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 43455224
1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120998796
1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine
CID 120998706
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
(3R)-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962598
4-methyl-1-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine
CID 1087770
N-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 119962620
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine?
The IUPAC name of 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine (CID 119971740) is 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine is Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC(N)C1.
What is the InChIKey of 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine?
The InChIKey is GHGOWHPZLZRGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9-3-4-11(19(2,15)16)7-12(9)20(17,18)14-6-5-10(13)8-14/h3-4,7,10H,5-6,8,13H2,1-2H3.
What are the key properties of 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine?
1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine has a molecular weight of 318.42 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 119971740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).