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

C16H17NO5S — CID 778415

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C16H17NO5S/c1-11-7-13(4-6-14(11)20-2)23(18,19)17-9-12-3-5-15-16(8-12)22-10-21-15/h3-8,17H,9-10H2,1-2H3
InChIKeyIXAROBUHQZAJIF-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.21
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 778415) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide
PubChem CID778415
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C16H17NO5S/c1-11-7-13(4-6-14(11)20-2)23(18,19)17-9-12-3-5-15-16(8-12)22-10-21-15/h3-8,17H,9-10H2,1-2H3
InChIKeyIXAROBUHQZAJIF-UHFFFAOYSA-N
XLogP2.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-Benzo[1,3]dioxol-5-ylmethyl-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 656285

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide (CID 778415) is N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is IXAROBUHQZAJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-11-7-13(4-6-14(11)20-2)23(18,19)17-9-12-3-5-15-16(8-12)22-10-21-15/h3-8,17H,9-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 335.38 g/mol, XLogP of 2.21, 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)-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 778415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).