N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide

C21H20N4O6S — CID 24588305

IUPACN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1=O
InChIInChI=1S/C21H20N4O6S/c1-25-20(26)10-8-17(23-25)21(27)22-14-3-5-15(6-4-14)24-32(28,29)16-7-9-18-19(13-16)31-12-2-11-30-18/h3-10,13,24H,2,11-12H2,1H3,(H,22,27)
InChIKeyNEFVCZMINKFSSL-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.99
Rot. Bonds5

About N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 24588305) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID24588305
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1=O
InChIInChI=1S/C21H20N4O6S/c1-25-20(26)10-8-17(23-25)21(27)22-14-3-5-15(6-4-14)24-32(28,29)16-7-9-18-19(13-16)31-12-2-11-30-18/h3-10,13,24H,2,11-12H2,1H3,(H,22,27)
InChIKeyNEFVCZMINKFSSL-UHFFFAOYSA-N
XLogP1.99
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55349074
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 25481537
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 121067088
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide
CID 22110408
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 24636529
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
4-(diethylaminomethyl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]benzamide
CID 55649769

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 24588305) is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1=O.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is NEFVCZMINKFSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-25-20(26)10-8-17(23-25)21(27)22-14-3-5-15(6-4-14)24-32(28,29)16-7-9-18-19(13-16)31-12-2-11-30-18/h3-10,13,24H,2,11-12H2,1H3,(H,22,27).
What are the key properties of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 24588305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).