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

C24H26N4O4S — CID 26843009

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26N4O4S/c29-33(30,20-9-11-22-23(17-20)32-16-15-31-22)27-19-7-5-18(6-8-19)21-10-12-24(26-25-21)28-13-3-1-2-4-14-28/h5-12,17,27H,1-4,13-16H2
InChIKeyAMOSFVATDAJWMD-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.10
Rot. Bonds5

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

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 26843009) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID26843009
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26N4O4S/c29-33(30,20-9-11-22-23(17-20)32-16-15-31-22)27-19-7-5-18(6-8-19)21-10-12-24(26-25-21)28-13-3-1-2-4-14-28/h5-12,17,27H,1-4,13-16H2
InChIKeyAMOSFVATDAJWMD-UHFFFAOYSA-N
XLogP4.10
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113045406
3-fluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30596248
3-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 22576153
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide
CID 121031462
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 29043584
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
2,5-difluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 26843103
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
CID 29043555
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968299
N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 30596210
1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992554
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 26843009) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is AMOSFVATDAJWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c29-33(30,20-9-11-22-23(17-20)32-16-15-31-22)27-19-7-5-18(6-8-19)21-10-12-24(26-25-21)28-13-3-1-2-4-14-28/h5-12,17,27H,1-4,13-16H2.
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 466.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 26843009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).