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

C17H19NO5S — CID 110753670

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H19NO5S/c1-12-8-14(21-3)5-7-17(12)24(19,20)18(2)10-13-4-6-15-16(9-13)23-11-22-15/h4-9H,10-11H2,1-3H3
InChIKeyLLHGIQMYDCKCSS-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.55
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide (PubChem CID 110753670) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
PubChem CID110753670
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H19NO5S/c1-12-8-14(21-3)5-7-17(12)24(19,20)18(2)10-13-4-6-15-16(9-13)23-11-22-15/h4-9H,10-11H2,1-3H3
InChIKeyLLHGIQMYDCKCSS-UHFFFAOYSA-N
XLogP2.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
CID 30173939
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 30173853
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
N-(1,3-benzodioxol-5-ylmethyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 43029551
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1164979
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline
CID 154621335
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 26943996
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 55559463
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
2-(1,3-benzodioxol-5-ylmethylsulfonylamino)-N-(4-methoxyphenyl)acetamide
CID 22300192
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide (CID 110753670) is N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide?
The InChIKey is LLHGIQMYDCKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-8-14(21-3)5-7-17(12)24(19,20)18(2)10-13-4-6-15-16(9-13)23-11-22-15/h4-9H,10-11H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 110753670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).