1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide

C14H22N2O4S2 — CID 110750308

IUPAC1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)NCC2CCCN2S(C)(=O)=O)cc1
InChIInChI=1S/C14H22N2O4S2/c1-12-5-7-13(8-6-12)11-22(19,20)15-10-14-4-3-9-16(14)21(2,17)18/h5-8,14-15H,3-4,9-11H2,1-2H3
InChIKeyYSDUHQXCRMYDMK-UHFFFAOYSA-N
MW346.47 g/mol
LogP0.84
Rot. Bonds6

About 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide

1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide (PubChem CID 110750308) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide
PubChem CID110750308
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)NCC2CCCN2S(C)(=O)=O)cc1
InChIInChI=1S/C14H22N2O4S2/c1-12-5-7-13(8-6-12)11-22(19,20)15-10-14-4-3-9-16(14)21(2,17)18/h5-8,14-15H,3-4,9-11H2,1-2H3
InChIKeyYSDUHQXCRMYDMK-UHFFFAOYSA-N
XLogP0.84
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-ethylphenyl)methylsulfonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 136532112
2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 20718917
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
2-cyclopropyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871849
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-(4-methylphenyl)methanesulfonamide
CID 16887671
N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073346
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
N-[2-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]methanesulfonamide
CID 56789870
N-methyl-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-amine
CID 110868419
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-(4-methylphenyl)methanesulfonamide
CID 131897813

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide?
The IUPAC name of 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide (CID 110750308) is 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide is Cc1ccc(CS(=O)(=O)NCC2CCCN2S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide?
The InChIKey is YSDUHQXCRMYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-12-5-7-13(8-6-12)11-22(19,20)15-10-14-4-3-9-16(14)21(2,17)18/h5-8,14-15H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide?
1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide has a molecular weight of 346.47 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]methanesulfonamide is sourced from PubChem (CID 110750308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).