N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H21NO5S — CID 2956859

IUPACN-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)OCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO5S/c1-11(2)18-7-3-6-15-21(16,17)12-4-5-13-14(10-12)20-9-8-19-13/h4-5,10-11,15H,3,6-9H2,1-2H3
InChIKeyOBKCEMUIJHTJOO-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.55
Rot. Bonds7

About N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2956859) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2956859
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC NameN-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)OCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO5S/c1-11(2)18-7-3-6-15-21(16,17)12-4-5-13-14(10-12)20-9-8-19-13/h4-5,10-11,15H,3,6-9H2,1-2H3
InChIKeyOBKCEMUIJHTJOO-UHFFFAOYSA-N
XLogP1.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2956859) is N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is OBKCEMUIJHTJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11(2)18-7-3-6-15-21(16,17)12-4-5-13-14(10-12)20-9-8-19-13/h4-5,10-11,15H,3,6-9H2,1-2H3.
What are the key properties of N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2956859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).