N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide

C15H15NO5S — CID 890073

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO5S/c1-19-12-3-2-4-13(8-12)22(17,18)16-9-11-5-6-14-15(7-11)21-10-20-14/h2-8,16H,9-10H2,1H3
InChIKeyAHMHXJUSUJDPHI-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide (PubChem CID 890073) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide
PubChem CID890073
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO5S/c1-19-12-3-2-4-13(8-12)22(17,18)16-9-11-5-6-14-15(7-11)21-10-20-14/h2-8,16H,9-10H2,1H3
InChIKeyAHMHXJUSUJDPHI-UHFFFAOYSA-N
XLogP1.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzo-1,3-dioxole-5-methylamine
CID 75799
N-(2-(3,4-Dimethoxyphenyl)ethyl)benzenesulfonamide
CID 748770
N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-(1,3-benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
CID 1288666
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 784805
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 794476
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
N-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethyl]acetamide
CID 1075604

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide (CID 890073) is N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide?
The InChIKey is AHMHXJUSUJDPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-19-12-3-2-4-13(8-12)22(17,18)16-9-11-5-6-14-15(7-11)21-10-20-14/h2-8,16H,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzenesulfonamide has a molecular weight of 321.35 g/mol, XLogP of 1.90, 5 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)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 890073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).