2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride

C18H24ClNO5S2 — CID 70007574

IUPAC2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOc1ccc(S(=O)(=O)C2CS(O)(O)c3ccccc32)cc1.Cl
InChIInChI=1S/C18H23NO5S2.ClH/c1-19(2)11-12-24-14-7-9-15(10-8-14)26(22,23)18-13-25(20,21)17-6-4-3-5-16(17)18;/h3-10,18,20-21H,11-13H2,1-2H3;1H
InChIKeyVQTLETJRVQFPLK-UHFFFAOYSA-N
MW433.98 g/mol
LogP3.69
Rot. Bonds6

About 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride

2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride (PubChem CID 70007574) has the molecular formula C18H24ClNO5S2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
PubChem CID70007574
Molecular FormulaC18H24ClNO5S2
Molecular Weight433.98 g/mol
Exact Mass433.08
IUPAC Name2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOc1ccc(S(=O)(=O)C2CS(O)(O)c3ccccc32)cc1.Cl
InChIInChI=1S/C18H23NO5S2.ClH/c1-19(2)11-12-24-14-7-9-15(10-8-14)26(22,23)18-13-25(20,21)17-6-4-3-5-16(17)18;/h3-10,18,20-21H,11-13H2,1-2H3;1H
InChIKeyVQTLETJRVQFPLK-UHFFFAOYSA-N
XLogP3.69
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride (CID 70007574) is 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride is CN(C)CCOc1ccc(S(=O)(=O)C2CS(O)(O)c3ccccc32)cc1.Cl.
What is the InChIKey of 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is VQTLETJRVQFPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S2.ClH/c1-19(2)11-12-24-14-7-9-15(10-8-14)26(22,23)18-13-25(20,21)17-6-4-3-5-16(17)18;/h3-10,18,20-21H,11-13H2,1-2H3;1H.
What are the key properties of 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride?
2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 433.98 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 70007574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).