N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide

C18H16N2O5S — CID 22583083

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)co1
InChIInChI=1S/C18H16N2O5S/c1-12-20-16(10-23-12)14-3-5-15(6-4-14)26(21,22)19-9-13-2-7-17-18(8-13)25-11-24-17/h2-8,10,19H,9,11H2,1H3
InChIKeyPSKAXURKPZYVIX-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.86
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide (PubChem CID 22583083) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
PubChem CID22583083
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)co1
InChIInChI=1S/C18H16N2O5S/c1-12-20-16(10-23-12)14-3-5-15(6-4-14)26(21,22)19-9-13-2-7-17-18(8-13)25-11-24-17/h2-8,10,19H,9,11H2,1H3
InChIKeyPSKAXURKPZYVIX-UHFFFAOYSA-N
XLogP2.86
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 122354167
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide (CID 22583083) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide is Cc1nc(-c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)co1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide?
The InChIKey is PSKAXURKPZYVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-12-20-16(10-23-12)14-3-5-15(6-4-14)26(21,22)19-9-13-2-7-17-18(8-13)25-11-24-17/h2-8,10,19H,9,11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide has a molecular weight of 372.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 22583083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).