1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine

C14H21NO5S2 — CID 90584719

IUPAC1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCOc1c(C)cc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)cc1C
InChIInChI=1S/C14H21NO5S2/c1-10-7-13(8-11(2)14(10)20-3)22(18,19)15-6-5-12(9-15)21(4,16)17/h7-8,12H,5-6,9H2,1-4H3
InChIKeyLEEBKDGOAMLEDZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.12
Rot. Bonds4

About 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine

1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine (PubChem CID 90584719) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
PubChem CID90584719
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCOc1c(C)cc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)cc1C
InChIInChI=1S/C14H21NO5S2/c1-10-7-13(8-11(2)14(10)20-3)22(18,19)15-6-5-12(9-15)21(4,16)17/h7-8,12H,5-6,9H2,1-4H3
InChIKeyLEEBKDGOAMLEDZ-UHFFFAOYSA-N
XLogP1.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982158
N-(cyclopropylmethyl)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987781
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid
CID 122070329
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 90584959
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 112823078
3-methylsulfonylpyrrolidine-1-sulfonamide
CID 57434350
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585261

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The IUPAC name of 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine (CID 90584719) is 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine.
What is the SMILES notation for 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The canonical SMILES for 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine is COc1c(C)cc(S(=O)(=O)N2CCC(S(C)(=O)=O)C2)cc1C.
What is the InChIKey of 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The InChIKey is LEEBKDGOAMLEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-10-7-13(8-11(2)14(10)20-3)22(18,19)15-6-5-12(9-15)21(4,16)17/h7-8,12H,5-6,9H2,1-4H3.
What are the key properties of 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine has a molecular weight of 347.46 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 90584719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).