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

C16H17NO4S — CID 2117083

IUPACN-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4S/c1-11(2)12-3-6-14(7-4-12)22(18,19)17-13-5-8-15-16(9-13)21-10-20-15/h3-9,11,17H,10H2,1-2H3
InChIKeyPRELLTXUHYBOAQ-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.34
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 2117083) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
PubChem CID2117083
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4S/c1-11(2)12-3-6-14(7-4-12)22(18,19)17-13-5-8-15-16(9-13)21-10-20-15/h3-9,11,17H,10H2,1-2H3
InChIKeyPRELLTXUHYBOAQ-UHFFFAOYSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide (CID 2117083) is N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is PRELLTXUHYBOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11(2)12-3-6-14(7-4-12)22(18,19)17-13-5-8-15-16(9-13)21-10-20-15/h3-9,11,17H,10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2117083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).