N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide

C18H21NO5S — CID 16644771

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H21NO5S/c1-3-8-22-16-7-5-15(9-13(16)2)25(20,21)19-11-14-4-6-17-18(10-14)24-12-23-17/h4-7,9-10,19H,3,8,11-12H2,1-2H3
InChIKeyKBLZLJDCSMRWJS-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.99
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide (PubChem CID 16644771) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
PubChem CID16644771
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H21NO5S/c1-3-8-22-16-7-5-15(9-13(16)2)25(20,21)19-11-14-4-6-17-18(10-14)24-12-23-17/h4-7,9-10,19H,3,8,11-12H2,1-2H3
InChIKeyKBLZLJDCSMRWJS-UHFFFAOYSA-N
XLogP2.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 91669706
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-propan-2-ylbenzenesulfonamide
CID 5298036
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide
CID 6495040

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide (CID 16644771) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide?
The InChIKey is KBLZLJDCSMRWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-3-8-22-16-7-5-15(9-13(16)2)25(20,21)19-11-14-4-6-17-18(10-14)24-12-23-17/h4-7,9-10,19H,3,8,11-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.99, 7 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-methyl-4-propoxybenzenesulfonamide is sourced from PubChem (CID 16644771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).