N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide

C23H21FN2O5S — CID 55501117

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H21FN2O5S/c1-14-3-9-19(32(28,29)26-18-7-5-17(24)6-8-18)12-20(14)23(27)25-15(2)16-4-10-21-22(11-16)31-13-30-21/h3-12,15,26H,13H2,1-2H3,(H,25,27)
InChIKeyXXTCUBOCNVLINO-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.15
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide (PubChem CID 55501117) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
PubChem CID55501117
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H21FN2O5S/c1-14-3-9-19(32(28,29)26-18-7-5-17(24)6-8-18)12-20(14)23(27)25-15(2)16-4-10-21-22(11-16)31-13-30-21/h3-12,15,26H,13H2,1-2H3,(H,25,27)
InChIKeyXXTCUBOCNVLINO-UHFFFAOYSA-N
XLogP4.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 51324001
N-[1-(3,4-difluorophenyl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 43010637
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-(1-phenylethyl)benzamide
CID 46522983
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]benzamide
CID 40939726
5-[(4-fluorophenyl)sulfamoyl]-N-(1-methoxypropan-2-yl)-2-methylbenzamide
CID 18170796
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 133165214
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9300111
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-5-(cyclopropylsulfamoyl)benzamide
CID 24610224
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
5-[(4-methoxyphenyl)sulfamoyl]-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]benzamide
CID 55867079

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide (CID 55501117) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide?
The InChIKey is XXTCUBOCNVLINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-14-3-9-19(32(28,29)26-18-7-5-17(24)6-8-18)12-20(14)23(27)25-15(2)16-4-10-21-22(11-16)31-13-30-21/h3-12,15,26H,13H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide has a molecular weight of 456.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide is sourced from PubChem (CID 55501117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).