4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride

C21H20ClNO6S2 — CID 70007764

IUPAC4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride
SMILESCOc1cccc2c1C(S(=O)(=O)c1ccc(OCc3cccnc3)cc1)CS2(=O)=O.Cl
InChIInChI=1S/C21H19NO6S2.ClH/c1-27-18-5-2-6-19-21(18)20(14-29(19,23)24)30(25,26)17-9-7-16(8-10-17)28-13-15-4-3-11-22-12-15;/h2-12,20H,13-14H2,1H3;1H
InChIKeyRCNZPAQJYKYGEE-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.39
Rot. Bonds6

About 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride

4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride (PubChem CID 70007764) has the molecular formula C21H20ClNO6S2 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride
PubChem CID70007764
Molecular FormulaC21H20ClNO6S2
Molecular Weight481.98 g/mol
Exact Mass481.04
IUPAC Name4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride
SMILESCOc1cccc2c1C(S(=O)(=O)c1ccc(OCc3cccnc3)cc1)CS2(=O)=O.Cl
InChIInChI=1S/C21H19NO6S2.ClH/c1-27-18-5-2-6-19-21(18)20(14-29(19,23)24)30(25,26)17-9-7-16(8-10-17)28-13-15-4-3-11-22-12-15;/h2-12,20H,13-14H2,1H3;1H
InChIKeyRCNZPAQJYKYGEE-UHFFFAOYSA-N
XLogP3.39
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride with MolForge

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Related Compounds

4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092304
3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092091
3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092008
N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide
CID 22092491
3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092149
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 42438893
3,4,5-trimethoxy-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]benzamide
CID 55708070
3-[(7-methoxynaphthalen-2-yl)oxymethyl]pyridine
CID 166203848
N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide
CID 144935099
[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 69143790

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride?
The IUPAC name of 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride (CID 70007764) is 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride.
What is the SMILES notation for 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride?
The canonical SMILES for 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride is COc1cccc2c1C(S(=O)(=O)c1ccc(OCc3cccnc3)cc1)CS2(=O)=O.Cl.
What is the InChIKey of 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride?
The InChIKey is RCNZPAQJYKYGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S2.ClH/c1-27-18-5-2-6-19-21(18)20(14-29(19,23)24)30(25,26)17-9-7-16(8-10-17)28-13-15-4-3-11-22-12-15;/h2-12,20H,13-14H2,1H3;1H.
What are the key properties of 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride?
4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride has a molecular weight of 481.98 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride is sourced from PubChem (CID 70007764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).