N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C19H23NO5S — CID 110279885

IUPACN-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)c1ccc(C(O)CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H23NO5S/c1-13(2)14-3-5-15(6-4-14)17(21)12-20-26(22,23)16-7-8-18-19(11-16)25-10-9-24-18/h3-8,11,13,17,20-21H,9-10,12H2,1-2H3
InChIKeyVOULRCJDZAXREN-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.59
Rot. Bonds6

About N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110279885) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110279885
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC NameN-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)c1ccc(C(O)CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H23NO5S/c1-13(2)14-3-5-15(6-4-14)17(21)12-20-26(22,23)16-7-8-18-19(11-16)25-10-9-24-18/h3-8,11,13,17,20-21H,9-10,12H2,1-2H3
InChIKeyVOULRCJDZAXREN-UHFFFAOYSA-N
XLogP2.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
CID 124759644
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110663406
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 110279875
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069
N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyridine-3-sulfonamide
CID 124727871
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41455072
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
CID 104936736
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110279885) is N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)c1ccc(C(O)CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is VOULRCJDZAXREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13(2)14-3-5-15(6-4-14)17(21)12-20-26(22,23)16-7-8-18-19(11-16)25-10-9-24-18/h3-8,11,13,17,20-21H,9-10,12H2,1-2H3.
What are the key properties of N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 377.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110279885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).