N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H19N3O4S — CID 112983088

IUPACN-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(NCc2cccnc2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O4S/c24-28(25,18-7-8-19-20(12-18)27-11-10-26-19)23-17-5-3-16(4-6-17)22-14-15-2-1-9-21-13-15/h1-9,12-13,22-23H,10-11,14H2
InChIKeyGMAZZBMHYXQMCB-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.27
Rot. Bonds6

About N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 112983088) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID112983088
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(NCc2cccnc2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O4S/c24-28(25,18-7-8-19-20(12-18)27-11-10-26-19)23-17-5-3-16(4-6-17)22-14-15-2-1-9-21-13-15/h1-9,12-13,22-23H,10-11,14H2
InChIKeyGMAZZBMHYXQMCB-UHFFFAOYSA-N
XLogP3.27
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112981976
3-methyl-N-[4-(pyridin-3-ylmethylamino)phenyl]benzenesulfonamide
CID 112983095
4-chloro-3-methyl-N-[4-(pyridin-3-ylmethylamino)phenyl]benzenesulfonamide
CID 112983096
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 6492763
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178731
N-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60791769
N-propan-2-yl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 43454156
3-[[4-(dimethylsulfamoylamino)anilino]methyl]pyridine
CID 112983066
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999581
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213214

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 112983088) is N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc(NCc2cccnc2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is GMAZZBMHYXQMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-28(25,18-7-8-19-20(12-18)27-11-10-26-19)23-17-5-3-16(4-6-17)22-14-15-2-1-9-21-13-15/h1-9,12-13,22-23H,10-11,14H2.
What are the key properties of N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 397.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 112983088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).