[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone

C20H30N2O4S — CID 110285957

IUPAC[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCC(C)CC1
InChIInChI=1S/C20H30N2O4S/c1-14-7-10-21(11-8-14)20(23)17-6-5-9-22(17)27(24,25)19-13-16(3)15(2)12-18(19)26-4/h12-14,17H,5-11H2,1-4H3/t17-/m0/s1
InChIKeyHCSLPATUSBHTPF-KRWDZBQOSA-N
MW394.54 g/mol
LogP2.72
Rot. Bonds4

About [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone

[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 110285957) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID110285957
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCC(C)CC1
InChIInChI=1S/C20H30N2O4S/c1-14-7-10-21(11-8-14)20(23)17-6-5-9-22(17)27(24,25)19-13-16(3)15(2)12-18(19)26-4/h12-14,17H,5-11H2,1-4H3/t17-/m0/s1
InChIKeyHCSLPATUSBHTPF-KRWDZBQOSA-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-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110286074
[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285952
[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285973
cyclohexyl-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347022
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperidine
CID 6463939
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 120606502
N-cyclopropyl-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 42955237
(2S)-N-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110285844
(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
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-2-methylaniline
CID 79962249
[(2S)-1-cyclopentylsulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110305825

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 110285957) is [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone is COc1cc(C)c(C)cc1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCC(C)CC1.
What is the InChIKey of [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is HCSLPATUSBHTPF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-14-7-10-21(11-8-14)20(23)17-6-5-9-22(17)27(24,25)19-13-16(3)15(2)12-18(19)26-4/h12-14,17H,5-11H2,1-4H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[(2S)-1-(2-methoxy-4,5-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-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 110285957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).