1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane

C18H28N2O4S — CID 46688857

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
SMILESCOc1ccc(OC)c(C2CCCN2S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H28N2O4S/c1-23-15-9-10-18(24-2)16(14-15)17-8-7-13-20(17)25(21,22)19-11-5-3-4-6-12-19/h9-10,14,17H,3-8,11-13H2,1-2H3
InChIKeyWMRAGTSCSMMKHZ-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane (PubChem CID 46688857) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
PubChem CID46688857
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
SMILESCOc1ccc(OC)c(C2CCCN2S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H28N2O4S/c1-23-15-9-10-18(24-2)16(14-15)17-8-7-13-20(17)25(21,22)19-11-5-3-4-6-12-19/h9-10,14,17H,3-8,11-13H2,1-2H3
InChIKeyWMRAGTSCSMMKHZ-UHFFFAOYSA-N
XLogP2.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 96999906
4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylmorpholine
CID 51335623
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260
(2R)-2-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 9190253
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
1-(2-bromophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17488650
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17491177
(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190238
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190208
(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
CID 9190240
5-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 9190196
2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane (CID 46688857) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane is COc1ccc(OC)c(C2CCCN2S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane?
The InChIKey is WMRAGTSCSMMKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-23-15-9-10-18(24-2)16(14-15)17-8-7-13-20(17)25(21,22)19-11-5-3-4-6-12-19/h9-10,14,17H,3-8,11-13H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane has a molecular weight of 368.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane is sourced from PubChem (CID 46688857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).