1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine

C12H18N2O4S2 — CID 175108840

IUPAC1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2N)cc1
InChIInChI=1S/C12H18N2O4S2/c1-9-3-5-10(6-4-9)20(17,18)14-8-7-11(12(14)13)19(2,15)16/h3-6,11-12H,7-8,13H2,1-2H3
InChIKeyASIQJKLZQJZFAR-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.09
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine

1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine (PubChem CID 175108840) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine
PubChem CID175108840
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2N)cc1
InChIInChI=1S/C12H18N2O4S2/c1-9-3-5-10(6-4-9)20(17,18)14-8-7-11(12(14)13)19(2,15)16/h3-6,11-12H,7-8,13H2,1-2H3
InChIKeyASIQJKLZQJZFAR-UHFFFAOYSA-N
XLogP0.09
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 ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 141218443
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine (CID 175108840) is 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine is Cc1ccc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2N)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine?
The InChIKey is ASIQJKLZQJZFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9-3-5-10(6-4-9)20(17,18)14-8-7-11(12(14)13)19(2,15)16/h3-6,11-12H,7-8,13H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine?
1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine has a molecular weight of 318.42 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine is sourced from PubChem (CID 175108840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).