N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide

C18H19NO5S — CID 3583124

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C(C)C)cc1)OCO2
InChIInChI=1S/C18H19NO5S/c1-11(2)13-4-6-14(7-5-13)25(21,22)19-16-9-18-17(23-10-24-18)8-15(16)12(3)20/h4-9,11,19H,10H2,1-3H3
InChIKeyPZILXWQETJDRND-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.54
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 3583124) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
PubChem CID3583124
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C(C)C)cc1)OCO2
InChIInChI=1S/C18H19NO5S/c1-11(2)13-4-6-14(7-5-13)25(21,22)19-16-9-18-17(23-10-24-18)8-15(16)12(3)20/h4-9,11,19H,10H2,1-3H3
InChIKeyPZILXWQETJDRND-UHFFFAOYSA-N
XLogP3.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1448342
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-chloro-4-fluorobenzenesulfonamide
CID 5020246
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927009
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55340947
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 1448355
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 8916116
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3701047
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
CID 40558372
2-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 7574221
N-[4-fluoro-2-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]acetamide
CID 113093010

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide (CID 3583124) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C(C)C)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is PZILXWQETJDRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-11(2)13-4-6-14(7-5-13)25(21,22)19-16-9-18-17(23-10-24-18)8-15(16)12(3)20/h4-9,11,19H,10H2,1-3H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 361.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 3583124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).