N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H19NO5S2 — CID 154884064

IUPACN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC1(O)CCCc2sccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5S2/c19-17(6-1-2-16-13(17)5-9-24-16)11-18-25(20,21)12-3-4-14-15(10-12)23-8-7-22-14/h3-5,9-10,18-19H,1-2,6-8,11H2
InChIKeyPUAJEXXFXMFSTA-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.02
Rot. Bonds4

About N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 154884064) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID154884064
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC NameN-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC1(O)CCCc2sccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5S2/c19-17(6-1-2-16-13(17)5-9-24-16)11-18-25(20,21)12-3-4-14-15(10-12)23-8-7-22-14/h3-5,9-10,18-19H,1-2,6-8,11H2
InChIKeyPUAJEXXFXMFSTA-UHFFFAOYSA-N
XLogP2.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 115753938
1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450101
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47017062
N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47017076
3-bromo-N-[(6-bromo-4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
CID 155541343
N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115903149
N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 49460202
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110318257
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 39388201
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 65113353
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 154884064) is N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCC1(O)CCCc2sccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is PUAJEXXFXMFSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S2/c19-17(6-1-2-16-13(17)5-9-24-16)11-18-25(20,21)12-3-4-14-15(10-12)23-8-7-22-14/h3-5,9-10,18-19H,1-2,6-8,11H2.
What are the key properties of N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 381.48 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-6,7-dihydro-5H-1-benzothiophen-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 154884064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).