benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide

C17H18N2O3S — CID 142891121

IUPACbenzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide
SMILESCc1oncc1C1=CCC=C(S(N)(=O)=O)C=C1.c1ccccc1
InChIInChI=1S/C11H12N2O3S.C6H6/c1-8-11(7-13-16-8)9-3-2-4-10(6-5-9)17(12,14)15;1-2-4-6-5-3-1/h3-7H,2H2,1H3,(H2,12,14,15);1-6H
InChIKeyKRJVKRGNSGSNDD-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.19
Rot. Bonds2

About benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide

benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide (PubChem CID 142891121) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide.

Molecular Properties

Compound Namebenzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide
PubChem CID142891121
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namebenzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide
SMILESCc1oncc1C1=CCC=C(S(N)(=O)=O)C=C1.c1ccccc1
InChIInChI=1S/C11H12N2O3S.C6H6/c1-8-11(7-13-16-8)9-3-2-4-10(6-5-9)17(12,14)15;1-2-4-6-5-3-1/h3-7H,2H2,1H3,(H2,12,14,15);1-6H
InChIKeyKRJVKRGNSGSNDD-UHFFFAOYSA-N
XLogP3.19
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide?
The IUPAC name of benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide (CID 142891121) is benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide.
What is the SMILES notation for benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide?
The canonical SMILES for benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide is Cc1oncc1C1=CCC=C(S(N)(=O)=O)C=C1.c1ccccc1.
What is the InChIKey of benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide?
The InChIKey is KRJVKRGNSGSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S.C6H6/c1-8-11(7-13-16-8)9-3-2-4-10(6-5-9)17(12,14)15;1-2-4-6-5-3-1/h3-7H,2H2,1H3,(H2,12,14,15);1-6H.
What are the key properties of benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide?
benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide has a molecular weight of 330.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;5-(5-methyl-1,2-oxazol-4-yl)cyclohepta-1,4,6-triene-1-sulfonamide is sourced from PubChem (CID 142891121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).