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

C17H19NO4S — CID 801406

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C17H19NO4S/c1-11-6-13(3)17(7-12(11)2)23(19,20)18-9-14-4-5-15-16(8-14)22-10-21-15/h4-8,18H,9-10H2,1-3H3
InChIKeyCQUJNFOGCMYIFQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.82
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide (PubChem CID 801406) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide
PubChem CID801406
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C17H19NO4S/c1-11-6-13(3)17(7-12(11)2)23(19,20)18-9-14-4-5-15-16(8-14)22-10-21-15/h4-8,18H,9-10H2,1-3H3
InChIKeyCQUJNFOGCMYIFQ-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.82
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)-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide (CID 801406) is N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is CQUJNFOGCMYIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11-6-13(3)17(7-12(11)2)23(19,20)18-9-14-4-5-15-16(8-14)22-10-21-15/h4-8,18H,9-10H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 333.41 g/mol, XLogP of 2.82, 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-ylmethyl)-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 801406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).