N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide

C15H12ClNO5S — CID 10020985

IUPACN-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)NS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO5S/c1-9-6-10(16)2-4-12(9)15(18)17-23(19,20)11-3-5-13-14(7-11)22-8-21-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyBQDOZDOLTYCBOP-UHFFFAOYSA-N
MW353.78 g/mol
LogP2.50
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide

N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide (PubChem CID 10020985) has the molecular formula C15H12ClNO5S and a molecular weight of 353.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide
PubChem CID10020985
Molecular FormulaC15H12ClNO5S
Molecular Weight353.78 g/mol
Exact Mass353.01
IUPAC NameN-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)NS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12ClNO5S/c1-9-6-10(16)2-4-12(9)15(18)17-23(19,20)11-3-5-13-14(7-11)22-8-21-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyBQDOZDOLTYCBOP-UHFFFAOYSA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-fluorobenzamide
CID 71941167
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-sulfonamide
CID 110778061
N-(1,3-benzodioxol-5-yl)-2-chloro-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92679696
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)sulfonylamino]acetamide
CID 1210774
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
4-chloro-N-(4-chlorophenyl)sulfonyl-2-propylbenzamide
CID 11181426
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 51324001
N'-(3,4-difluorophenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 8523745
N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 27648604
2-(1,3-benzodioxol-5-ylsulfonylamino)acetate
CID 7744996
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-[(2-methylphenyl)methyl]acetamide
CID 112992128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide (CID 10020985) is N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide is Cc1cc(Cl)ccc1C(=O)NS(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide?
The InChIKey is BQDOZDOLTYCBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5S/c1-9-6-10(16)2-4-12(9)15(18)17-23(19,20)11-3-5-13-14(7-11)22-8-21-13/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide?
N-(1,3-benzodioxol-5-ylsulfonyl)-4-chloro-2-methylbenzamide has a molecular weight of 353.78 g/mol, XLogP of 2.50, 3 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-ylsulfonyl)-4-chloro-2-methylbenzamide is sourced from PubChem (CID 10020985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).