3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C20H17NO5S2 — CID 22092008

IUPAC3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(S(=O)(=O)c2cccc(OCc3cccnc3)c2)c2ccccc21
InChIInChI=1S/C20H17NO5S2/c22-27(23)14-20(18-8-1-2-9-19(18)27)28(24,25)17-7-3-6-16(11-17)26-13-15-5-4-10-21-12-15/h1-12,20H,13-14H2
InChIKeyFPSICPPYZUWCAU-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.96
Rot. Bonds5

About 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092008) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092008
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Name3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(S(=O)(=O)c2cccc(OCc3cccnc3)c2)c2ccccc21
InChIInChI=1S/C20H17NO5S2/c22-27(23)14-20(18-8-1-2-9-19(18)27)28(24,25)17-7-3-6-16(11-17)26-13-15-5-4-10-21-12-15/h1-12,20H,13-14H2
InChIKeyFPSICPPYZUWCAU-UHFFFAOYSA-N
XLogP2.96
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide 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

4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride
CID 70007764
3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092091
N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide
CID 22092491
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]acetic acid
CID 22091972
3-[[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]phenoxy]methyl]pyridine
CID 70007952
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092304
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate
CID 142737103
N-methylsulfonyl-3-(pyridin-3-ylmethoxy)benzamide
CID 146154896
3-[(7-methoxynaphthalen-2-yl)oxymethyl]pyridine
CID 166203848
trifluoro-[3-(pyridin-3-ylmethoxy)phenyl]boranuide
CID 63678085

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092008) is 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(S(=O)(=O)c2cccc(OCc3cccnc3)c2)c2ccccc21.
What is the InChIKey of 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is FPSICPPYZUWCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S2/c22-27(23)14-20(18-8-1-2-9-19(18)27)28(24,25)17-7-3-6-16(11-17)26-13-15-5-4-10-21-12-15/h1-12,20H,13-14H2.
What are the key properties of 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 415.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).