N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H22N4O4S — CID 113045406

IUPACN-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCCCCC2)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N4O4S/c23-27(24,14-5-6-15-16(13-14)26-12-11-25-15)21-17-7-8-18(20-19-17)22-9-3-1-2-4-10-22/h5-8,13H,1-4,9-12H2,(H,19,21)
InChIKeyVUTPIKYEEOIPCJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.43
Rot. Bonds4

About N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 113045406) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID113045406
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCCCCC2)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N4O4S/c23-27(24,14-5-6-15-16(13-14)26-12-11-25-15)21-17-7-8-18(20-19-17)22-9-3-1-2-4-10-22/h5-8,13H,1-4,9-12H2,(H,19,21)
InChIKeyVUTPIKYEEOIPCJ-UHFFFAOYSA-N
XLogP2.43
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26843009
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
N-[6-(azepan-1-yl)pyridazin-3-yl]-3,4-dimethoxybenzenesulfonamide
CID 113045402
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968299
N-[6-(azepan-1-yl)pyridazin-3-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 113045419
3-(dimethylsulfamoylamino)-6-piperidin-1-ylpyridazine
CID 113039016
N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113044728
N-(6-morpholin-4-ylpyridazin-3-yl)benzenesulfonamide
CID 2999131
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110361647
2-chloro-N-(6-piperidin-1-ylpyridazin-3-yl)benzenesulfonamide
CID 113039063
4-ethoxy-N-(6-pyrrolidin-1-ylpyridazin-3-yl)benzenesulfonamide
CID 113038808
4-cyclopentyloxy-N-(6-pyrrolidin-1-ylpyridazin-3-yl)benzenesulfonamide
CID 113038800

Frequently Asked Questions

What is the IUPAC name of N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 113045406) is N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc(N2CCCCCC2)nn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is VUTPIKYEEOIPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c23-27(24,14-5-6-15-16(13-14)26-12-11-25-15)21-17-7-8-18(20-19-17)22-9-3-1-2-4-10-22/h5-8,13H,1-4,9-12H2,(H,19,21).
What are the key properties of N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 390.47 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 113045406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).