2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

C17H26N2O5S2 — CID 98774559

IUPAC2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCS(=O)(=O)N1CCc2ccc(S(=O)(=O)N3CCC[C@H]3COC)cc2C1
InChIInChI=1S/C17H26N2O5S2/c1-3-25(20,21)18-10-8-14-6-7-17(11-15(14)12-18)26(22,23)19-9-4-5-16(19)13-24-2/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeySSOUEPUSGPNDFB-INIZCTEOSA-N
MW402.54 g/mol
LogP1.19
Rot. Bonds6

About 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 98774559) has the molecular formula C17H26N2O5S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID98774559
Molecular FormulaC17H26N2O5S2
Molecular Weight402.54 g/mol
Exact Mass402.13
IUPAC Name2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCS(=O)(=O)N1CCc2ccc(S(=O)(=O)N3CCC[C@H]3COC)cc2C1
InChIInChI=1S/C17H26N2O5S2/c1-3-25(20,21)18-10-8-14-6-7-17(11-15(14)12-18)26(22,23)19-9-4-5-16(19)13-24-2/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeySSOUEPUSGPNDFB-INIZCTEOSA-N
XLogP1.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 110869990
[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 70743423
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide
CID 70732252
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one
CID 70342438
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-2-yl]methanol
CID 43574439
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]methanol
CID 43574426
6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 46966853
N-[2-chloro-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 74226134
1-[5-(2-ethylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110429038

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 98774559) is 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is CCS(=O)(=O)N1CCc2ccc(S(=O)(=O)N3CCC[C@H]3COC)cc2C1.
What is the InChIKey of 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SSOUEPUSGPNDFB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-3-25(20,21)18-10-8-14-6-7-17(11-15(14)12-18)26(22,23)19-9-4-5-16(19)13-24-2/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 402.54 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 98774559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).