3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C17H14N2O5S — CID 69212590

IUPAC3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cc3c(cc2-c2ncco2)OCO3)c1
InChIInChI=1S/C17H14N2O5S/c1-11-3-2-4-12(7-11)25(20,21)19-14-9-16-15(23-10-24-16)8-13(14)17-18-5-6-22-17/h2-9,19H,10H2,1H3
InChIKeyZMTBCTHMNRRSHO-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.18
Rot. Bonds4

About 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide

3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 69212590) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID69212590
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cc3c(cc2-c2ncco2)OCO3)c1
InChIInChI=1S/C17H14N2O5S/c1-11-3-2-4-12(7-11)25(20,21)19-14-9-16-15(23-10-24-16)8-13(14)17-18-5-6-22-17/h2-9,19H,10H2,1H3
InChIKeyZMTBCTHMNRRSHO-UHFFFAOYSA-N
XLogP3.18
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-propan-2-ylbenzenesulfonamide
CID 10067886
N-[6-(3,5-dichloro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217144
N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217320
3-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 3384228
N-[6-(3-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113016293
N-(2,4-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104337
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 5104116
N-(4-chloro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 115679391
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-sulfonamide
CID 110778061
N-(4-ethyl-1H-pyrazol-5-yl)-3-methylbenzenesulfonamide
CID 113433884
3-chloro-4-fluoro-N-[4-methoxy-2-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 11740653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 69212590) is 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cc3c(cc2-c2ncco2)OCO3)c1.
What is the InChIKey of 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is ZMTBCTHMNRRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-11-3-2-4-12(7-11)25(20,21)19-14-9-16-15(23-10-24-16)8-13(14)17-18-5-6-22-17/h2-9,19H,10H2,1H3.
What are the key properties of 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 358.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 69212590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).