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

C17H19NO4S — CID 802230

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO4S/c1-12(2)14-4-6-15(7-5-14)23(19,20)18-10-13-3-8-16-17(9-13)22-11-21-16/h3-9,12,18H,10-11H2,1-2H3
InChIKeyVCYCAZMEJBWOSR-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.02
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 802230) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID802230
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO4S/c1-12(2)14-4-6-15(7-5-14)23(19,20)18-10-13-3-8-16-17(9-13)22-11-21-16/h3-9,12,18H,10-11H2,1-2H3
InChIKeyVCYCAZMEJBWOSR-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.02
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-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide (CID 802230) is N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is VCYCAZMEJBWOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12(2)14-4-6-15(7-5-14)23(19,20)18-10-13-3-8-16-17(9-13)22-11-21-16/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 333.41 g/mol, XLogP of 3.02, 5 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-ylmethyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 802230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).