[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone

C20H30N2O4S — CID 110285973

IUPAC[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C20H30N2O4S/c1-14-7-10-21(11-8-14)20(23)18-6-5-9-22(18)27(24,25)19-15(2)12-17(26-4)13-16(19)3/h12-14,18H,5-11H2,1-4H3/t18-/m0/s1
InChIKeyBITGHPRFKZQOMG-SFHVURJKSA-N
MW394.54 g/mol
LogP2.72
Rot. Bonds4

About [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone

[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 110285973) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID110285973
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C20H30N2O4S/c1-14-7-10-21(11-8-14)20(23)18-6-5-9-22(18)27(24,25)19-15(2)12-17(26-4)13-16(19)3/h12-14,18H,5-11H2,1-4H3/t18-/m0/s1
InChIKeyBITGHPRFKZQOMG-SFHVURJKSA-N
XLogP2.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285952
[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285957
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119415431
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 47173276
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
N-cyclopropyl-2-oxo-2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 55800250
(4-ethylpiperazin-1-yl)-[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128102
[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 30128051
[3-(methylamino)piperidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119489304
[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110286074
(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
CID 66754987

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 110285973) is [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone is COc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)c(C)c1.
What is the InChIKey of [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is BITGHPRFKZQOMG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-14-7-10-21(11-8-14)20(23)18-6-5-9-22(18)27(24,25)19-15(2)12-17(26-4)13-16(19)3/h12-14,18H,5-11H2,1-4H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 394.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 110285973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).