2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide

C25H25ClN2O7S — CID 43889432

IUPAC2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C25H25ClN2O7S/c1-32-22-13-19(25(29)27-18-8-9-21-24(12-18)35-11-10-34-21)20(14-23(22)33-2)28(36(3,30)31)15-16-4-6-17(26)7-5-16/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,29)
InChIKeyRLFIQKIJYMJDLV-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.35
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide

2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide (PubChem CID 43889432) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide
PubChem CID43889432
Molecular FormulaC25H25ClN2O7S
Molecular Weight533.00 g/mol
Exact Mass532.11
IUPAC Name2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C25H25ClN2O7S/c1-32-22-13-19(25(29)27-18-8-9-21-24(12-18)35-11-10-34-21)20(14-23(22)33-2)28(36(3,30)31)15-16-4-6-17(26)7-5-16/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,29)
InChIKeyRLFIQKIJYMJDLV-UHFFFAOYSA-N
XLogP4.35
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide with MolForge

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Related Compounds

methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
CID 43889436
dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate
CID 43889467
N-(1,3-benzodioxol-5-yl)-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149167
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152134
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethylsulfonyl(methyl)amino]-4,5-dimethoxybenzamide
CID 30150068
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 30151398
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-difluorophenyl)-4,5-dimethoxybenzamide
CID 30151585
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclopentyl-4,5-dimethoxybenzamide
CID 30151370
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethoxyphenyl)-4,5-dimethoxybenzamide
CID 30151606
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30151119
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 30151642
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 43889469

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide (CID 43889432) is 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide is COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide?
The InChIKey is RLFIQKIJYMJDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c1-32-22-13-19(25(29)27-18-8-9-21-24(12-18)35-11-10-34-21)20(14-23(22)33-2)28(36(3,30)31)15-16-4-6-17(26)7-5-16/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,29).
What are the key properties of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide?
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide has a molecular weight of 533.00 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide is sourced from PubChem (CID 43889432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).