N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide

C15H12N2O5S — CID 110785042

IUPACN-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCc1ccc2ncoc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O5S/c18-23(19,11-2-4-13-15(6-11)22-9-21-13)17-7-10-1-3-12-14(5-10)20-8-16-12/h1-6,8,17H,7,9H2
InChIKeyGYJNUGNNNRMIQQ-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.04
Rot. Bonds4

About N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide

N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 110785042) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide
PubChem CID110785042
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC NameN-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCc1ccc2ncoc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O5S/c18-23(19,11-2-4-13-15(6-11)22-9-21-13)17-7-10-1-3-12-14(5-10)20-8-16-12/h1-6,8,17H,7,9H2
InChIKeyGYJNUGNNNRMIQQ-UHFFFAOYSA-N
XLogP2.04
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzoxazol-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110785043
N-[2-(1,3-benzoxazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110707436
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[4-(1,3-benzoxazol-6-ylmethylsulfamoyl)phenyl]acetamide
CID 110785059
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
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-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide (CID 110785042) is N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide is O=S(=O)(NCc1ccc2ncoc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide?
The InChIKey is GYJNUGNNNRMIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-23(19,11-2-4-13-15(6-11)22-9-21-13)17-7-10-1-3-12-14(5-10)20-8-16-12/h1-6,8,17H,7,9H2.
What are the key properties of N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide?
N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 332.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110785042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).