N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C20H21NO5S2 — CID 86264022

IUPACN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(O)(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1
InChIInChI=1S/C20H21NO5S2/c1-20(22,19-11-14-5-2-3-6-18(14)27-19)13-21-28(23,24)15-7-8-16-17(12-15)26-10-4-9-25-16/h2-3,5-8,11-12,21-22H,4,9-10,13H2,1H3
InChIKeyJJKPRLOUUIIZSW-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.25
Rot. Bonds5

About N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 86264022) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID86264022
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(O)(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1
InChIInChI=1S/C20H21NO5S2/c1-20(22,19-11-14-5-2-3-6-18(14)27-19)13-21-28(23,24)15-7-8-16-17(12-15)26-10-4-9-25-16/h2-3,5-8,11-12,21-22H,4,9-10,13H2,1H3
InChIKeyJJKPRLOUUIIZSW-UHFFFAOYSA-N
XLogP3.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]methanesulfonamide
CID 99980288
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide
CID 99980295
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 86264004
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 99980328
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 65113353
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35408414
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95367420
N-[1-benzothiophen-2-yl-(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 158957574
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 99980522
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95379516
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 121123947

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 86264022) is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC(O)(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is JJKPRLOUUIIZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-20(22,19-11-14-5-2-3-6-18(14)27-19)13-21-28(23,24)15-7-8-16-17(12-15)26-10-4-9-25-16/h2-3,5-8,11-12,21-22H,4,9-10,13H2,1H3.
What are the key properties of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 419.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 86264022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).