N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide

C22H24N4O5S — CID 22110408

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C22H24N4O5S/c1-14-21(15(2)26(3)24-14)25-32(28,29)18-7-4-6-16(12-18)22(27)23-17-8-9-19-20(13-17)31-11-5-10-30-19/h4,6-9,12-13,25H,5,10-11H2,1-3H3,(H,23,27)
InChIKeyVXJMTEKCIGZDIP-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.25
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide (PubChem CID 22110408) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide
PubChem CID22110408
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C22H24N4O5S/c1-14-21(15(2)26(3)24-14)25-32(28,29)18-7-4-6-16(12-18)22(27)23-17-8-9-19-20(13-17)31-11-5-10-30-19/h4,6-9,12-13,25H,5,10-11H2,1-3H3,(H,23,27)
InChIKeyVXJMTEKCIGZDIP-UHFFFAOYSA-N
XLogP3.25
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
N-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 9313924
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 46563844
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)benzamide
CID 26070602
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 26712447
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 24588305
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-fluorophenyl)benzamide
CID 29291056
methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 31701349

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide (CID 22110408) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide?
The InChIKey is VXJMTEKCIGZDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14-21(15(2)26(3)24-14)25-32(28,29)18-7-4-6-16(12-18)22(27)23-17-8-9-19-20(13-17)31-11-5-10-30-19/h4,6-9,12-13,25H,5,10-11H2,1-3H3,(H,23,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide has a molecular weight of 456.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzamide is sourced from PubChem (CID 22110408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).