N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide

C13H14N2O5S — CID 110731011

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1noc(C)c1CNS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O5S/c1-8-11(9(2)20-15-8)6-14-21(16,17)10-3-4-12-13(5-10)19-7-18-12/h3-5,14H,6-7H2,1-2H3
InChIKeyKOAGJCHNDOASFO-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.50
Rot. Bonds4

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110731011) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110731011
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1noc(C)c1CNS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O5S/c1-8-11(9(2)20-15-8)6-14-21(16,17)10-3-4-12-13(5-10)19-7-18-12/h3-5,14H,6-7H2,1-2H3
InChIKeyKOAGJCHNDOASFO-UHFFFAOYSA-N
XLogP1.50
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-sulfonamide
CID 110870133
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 47959232
N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110782363
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 43689451
4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646655
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
5-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridine-3-sulfonamide
CID 78980153
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 136520086
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120721486
2-[2-chloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfamoyl]phenoxy]acetic acid
CID 167808293
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzenesulfonamide
CID 79238145

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide (CID 110731011) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide is Cc1noc(C)c1CNS(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is KOAGJCHNDOASFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-11(9(2)20-15-8)6-14-21(16,17)10-3-4-12-13(5-10)19-7-18-12/h3-5,14H,6-7H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 310.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110731011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).