N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide

C23H21FN2O5S — CID 55438165

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-2-26(14-16-3-12-21-22(13-16)31-15-30-21)23(27)17-4-8-19(9-5-17)25-32(28,29)20-10-6-18(24)7-11-20/h3-13,25H,2,14-15H2,1H3
InChIKeyDSFDBEXWPFMKHV-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.02
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 55438165) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID55438165
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-2-26(14-16-3-12-21-22(13-16)31-15-30-21)23(27)17-4-8-19(9-5-17)25-32(28,29)20-10-6-18(24)7-11-20/h3-13,25H,2,14-15H2,1H3
InChIKeyDSFDBEXWPFMKHV-UHFFFAOYSA-N
XLogP4.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 46653296
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 55438292
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 2579514
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
4-[(4-fluorophenyl)sulfamoyl]-N,N-dipropylbenzamide
CID 29373554
4-[(4-fluorophenyl)sulfonylamino]-N,N-dipropylbenzamide
CID 29373604
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
4-(difluoromethylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
CID 8751999
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-5-(methylsulfamoyl)benzamide
CID 55464922
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 3311691

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 55438165) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is DSFDBEXWPFMKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-2-26(14-16-3-12-21-22(13-16)31-15-30-21)23(27)17-4-8-19(9-5-17)25-32(28,29)20-10-6-18(24)7-11-20/h3-13,25H,2,14-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 456.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 55438165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).