N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide

C22H19ClN2O5S — CID 21372613

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19ClN2O5S/c23-17-7-9-19(10-8-17)31(27,28)25(18-4-2-1-3-5-18)14-22(26)24-13-16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,24,26)
InChIKeyUXPNQHVTWULYIK-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.58
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide (PubChem CID 21372613) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
PubChem CID21372613
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19ClN2O5S/c23-17-7-9-19(10-8-17)31(27,28)25(18-4-2-1-3-5-18)14-22(26)24-13-16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,24,26)
InChIKeyUXPNQHVTWULYIK-UHFFFAOYSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 126274709
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 30882836
N-(1,3-benzodioxol-5-ylmethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2973295
N-benzyl-2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126035646
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883
2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 126390259
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 126033598
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
2-[benzenesulfonyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 21380257
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-chlorophenyl)methyl]acetamide
CID 1364923
N-[(4-chlorophenyl)methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 1311358
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126276142

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide (CID 21372613) is N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide is O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide?
The InChIKey is UXPNQHVTWULYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c23-17-7-9-19(10-8-17)31(27,28)25(18-4-2-1-3-5-18)14-22(26)24-13-16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide has a molecular weight of 458.92 g/mol, XLogP of 3.58, 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)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 21372613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).