1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine

C20H25NO5S2 — CID 70000513

IUPAC1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine
SMILESO=S(=O)(c1ccc(OCCN2CCCC2)cc1)C1CS(O)(O)c2ccccc21
InChIInChI=1S/C20H25NO5S2/c22-27(23)15-20(18-5-1-2-6-19(18)27)28(24,25)17-9-7-16(8-10-17)26-14-13-21-11-3-4-12-21/h1-2,5-10,20,22-23H,3-4,11-15H2
InChIKeyNPXRNUORALTXDJ-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine (PubChem CID 70000513) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine
PubChem CID70000513
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine
SMILESO=S(=O)(c1ccc(OCCN2CCCC2)cc1)C1CS(O)(O)c2ccccc21
InChIInChI=1S/C20H25NO5S2/c22-27(23)15-20(18-5-1-2-6-19(18)27)28(24,25)17-9-7-16(8-10-17)26-14-13-21-11-3-4-12-21/h1-2,5-10,20,22-23H,3-4,11-15H2
InChIKeyNPXRNUORALTXDJ-UHFFFAOYSA-N
XLogP3.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092089
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
N-(4-hydroxyphenyl)-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 118727033
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 91805558
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
4-[2-(3-aminopiperidin-1-yl)ethoxy]benzenesulfonamide
CID 61295573

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine (CID 70000513) is 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine is O=S(=O)(c1ccc(OCCN2CCCC2)cc1)C1CS(O)(O)c2ccccc21.
What is the InChIKey of 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine?
The InChIKey is NPXRNUORALTXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c22-27(23)15-20(18-5-1-2-6-19(18)27)28(24,25)17-9-7-16(8-10-17)26-14-13-21-11-3-4-12-21/h1-2,5-10,20,22-23H,3-4,11-15H2.
What are the key properties of 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 423.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 70000513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).