N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H21N3O4S — CID 113009544

IUPACN-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C17H21N3O4S/c1-2-3-8-18-17-7-4-13(12-19-17)20-25(21,22)14-5-6-15-16(11-14)24-10-9-23-15/h4-7,11-12,20H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyQLVQEUAEEMAODD-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.87
Rot. Bonds7

About N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 113009544) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID113009544
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C17H21N3O4S/c1-2-3-8-18-17-7-4-13(12-19-17)20-25(21,22)14-5-6-15-16(11-14)24-10-9-23-15/h4-7,11-12,20H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyQLVQEUAEEMAODD-UHFFFAOYSA-N
XLogP2.87
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(propylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009130
N-[5-(propylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113023518
N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113044728
N-[6-(butan-2-ylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113009808
N-[6-(butylamino)-3-pyridinyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 113009531
N-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60791769
N-[6-(butylamino)-3-pyridinyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 113009560
N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
CID 113044727
3-methyl-N-[6-(pentylamino)-3-pyridinyl]benzenesulfonamide
CID 113015298
N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233
N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776965
N-[6-[3-(dimethylamino)propylamino]-3-pyridinyl]-3,4-dimethylbenzenesulfonamide
CID 113010999

Frequently Asked Questions

What is the IUPAC name of N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 113009544) is N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCCCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QLVQEUAEEMAODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-3-8-18-17-7-4-13(12-19-17)20-25(21,22)14-5-6-15-16(11-14)24-10-9-23-15/h4-7,11-12,20H,2-3,8-10H2,1H3,(H,18,19).
What are the key properties of N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 113009544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).