4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide

C26H29N3O5S — CID 55721161

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
SMILESCC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N(C)c1ccccc1
InChIInChI=1S/C26H29N3O5S/c1-19(29(2)22-7-4-3-5-8-22)18-27-26(30)20-9-11-21(12-10-20)28-35(31,32)23-13-14-24-25(17-23)34-16-6-15-33-24/h3-5,7-14,17,19,28H,6,15-16,18H2,1-2H3,(H,27,30)
InChIKeyCZBNECRVORSXTQ-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.90
Rot. Bonds8

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide (PubChem CID 55721161) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
PubChem CID55721161
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
SMILESCC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N(C)c1ccccc1
InChIInChI=1S/C26H29N3O5S/c1-19(29(2)22-7-4-3-5-8-22)18-27-26(30)20-9-11-21(12-10-20)28-35(31,32)23-13-14-24-25(17-23)34-16-6-15-33-24/h3-5,7-14,17,19,28H,6,15-16,18H2,1-2H3,(H,27,30)
InChIKeyCZBNECRVORSXTQ-UHFFFAOYSA-N
XLogP3.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55947980
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 25353255
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-ethylphenyl)benzamide
CID 37335411
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide
CID 42911747
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064921
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
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 55952295
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide (CID 55721161) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide is CC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N(C)c1ccccc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide?
The InChIKey is CZBNECRVORSXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-19(29(2)22-7-4-3-5-8-22)18-27-26(30)20-9-11-21(12-10-20)28-35(31,32)23-13-14-24-25(17-23)34-16-6-15-33-24/h3-5,7-14,17,19,28H,6,15-16,18H2,1-2H3,(H,27,30).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide has a molecular weight of 495.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide is sourced from PubChem (CID 55721161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).