N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide

C27H28N2O5S — CID 32590195

IUPACN-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)C2CC2)cc1
InChIInChI=1S/C27H28N2O5S/c1-19-3-5-20(6-4-19)18-29(23-11-12-23)27(30)21-7-9-22(10-8-21)28-35(31,32)24-13-14-25-26(17-24)34-16-2-15-33-25/h3-10,13-14,17,23,28H,2,11-12,15-16,18H2,1H3
InChIKeyRIUCIVQMBMJFEF-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.76
Rot. Bonds7

About N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide

N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 32590195) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide
PubChem CID32590195
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC NameN-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)C2CC2)cc1
InChIInChI=1S/C27H28N2O5S/c1-19-3-5-20(6-4-19)18-29(23-11-12-23)27(30)21-7-9-22(10-8-21)28-35(31,32)24-13-14-25-26(17-24)34-16-2-15-33-25/h3-10,13-14,17,23,28H,2,11-12,15-16,18H2,1H3
InChIKeyRIUCIVQMBMJFEF-UHFFFAOYSA-N
XLogP4.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide with MolForge

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
N-cyclopropyl-4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 26426471
N-cyclopropyl-N-[(4-methylphenyl)methyl]-4-methylsulfonylbenzamide
CID 32589766
4-[[cyclopropyl-[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]methyl]benzamide
CID 38371513
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 46653296
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 42999156
4-(diethylaminomethyl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]benzamide
CID 55649769
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-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
N-cyclopropyl-4-[(3,4-dimethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 55488324
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide (CID 32590195) is N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is RIUCIVQMBMJFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-19-3-5-20(6-4-19)18-29(23-11-12-23)27(30)21-7-9-22(10-8-21)28-35(31,32)24-13-14-25-26(17-24)34-16-2-15-33-25/h3-10,13-14,17,23,28H,2,11-12,15-16,18H2,1H3.
What are the key properties of N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide?
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 492.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 32590195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).