3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide

C17H20N2O5S2 — CID 30287737

IUPAC3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
SMILESCOc1ccc([C@@H]2CCCN2S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H20N2O5S2/c1-24-14-9-7-13(8-10-14)17-6-3-11-19(17)26(22,23)16-5-2-4-15(12-16)25(18,20)21/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H2,18,20,21)/t17-/m0/s1
InChIKeyXTRICSGAVUBFMW-KRWDZBQOSA-N
MW396.49 g/mol
LogP1.87
Rot. Bonds5

About 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide

3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 30287737) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID30287737
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
SMILESCOc1ccc([C@@H]2CCCN2S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H20N2O5S2/c1-24-14-9-7-13(8-10-14)17-6-3-11-19(17)26(22,23)16-5-2-4-15(12-16)25(18,20)21/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H2,18,20,21)/t17-/m0/s1
InChIKeyXTRICSGAVUBFMW-KRWDZBQOSA-N
XLogP1.87
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 25472243
3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 17490293
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
2-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 46799982
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 51967628
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 51178722
(2R)-2-(4-methoxyphenyl)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 94080813
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide (CID 30287737) is 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide is COc1ccc([C@@H]2CCCN2S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is XTRICSGAVUBFMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-24-14-9-7-13(8-10-14)17-6-3-11-19(17)26(22,23)16-5-2-4-15(12-16)25(18,20)21/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H2,18,20,21)/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide?
3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 30287737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).