N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C14H21NO5S — CID 66109301

IUPACN-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(CCO)CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO5S/c1-11(5-6-16)10-15-21(17,18)12-3-4-13-14(9-12)20-8-2-7-19-13/h3-4,9,11,15-16H,2,5-8,10H2,1H3
InChIKeyMRNWGNSSYZSPOP-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.14
Rot. Bonds6

About N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 66109301) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID66109301
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC NameN-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(CCO)CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO5S/c1-11(5-6-16)10-15-21(17,18)12-3-4-13-14(9-12)20-8-2-7-19-13/h3-4,9,11,15-16H,2,5-8,10H2,1H3
InChIKeyMRNWGNSSYZSPOP-UHFFFAOYSA-N
XLogP1.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
N-(2-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 43064539
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103836253
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35396653
(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide
CID 95595327
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 66109301) is N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC(CCO)CNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is MRNWGNSSYZSPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11(5-6-16)10-15-21(17,18)12-3-4-13-14(9-12)20-8-2-7-19-13/h3-4,9,11,15-16H,2,5-8,10H2,1H3.
What are the key properties of N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 66109301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).