3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide

C18H17N3O4S — CID 90579937

IUPAC3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCC#CCOc1cccc2cccnc12
InChIInChI=1S/C18H17N3O4S/c1-13-18(14(2)25-21-13)26(22,23)20-11-3-4-12-24-16-9-5-7-15-8-6-10-19-17(15)16/h5-10,20H,11-12H2,1-2H3
InChIKeyFBAIUNIULSEGDM-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.20
Rot. Bonds5

About 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide (PubChem CID 90579937) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide
PubChem CID90579937
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCC#CCOc1cccc2cccnc12
InChIInChI=1S/C18H17N3O4S/c1-13-18(14(2)25-21-13)26(22,23)20-11-3-4-12-24-16-9-5-7-15-8-6-10-19-17(15)16/h5-10,20H,11-12H2,1-2H3
InChIKeyFBAIUNIULSEGDM-UHFFFAOYSA-N
XLogP2.20
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide
CID 90578310
2,4-dichloro-5-methyl-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579967
2-fluoro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579949
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964
(E)-2-(4-methylphenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)ethenesulfonamide
CID 90579978
4-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579918
N-[4-(2-methoxyphenoxy)but-2-ynyl]quinoline-8-sulfonamide
CID 71802969
N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90579988
N-[(2-ethoxy-3-pyridinyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 35389987
N-(4-quinolin-8-yloxybut-2-ynyl)pentanamide
CID 90579647
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90579896

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide (CID 90579937) is 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCC#CCOc1cccc2cccnc12.
What is the InChIKey of 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide?
The InChIKey is FBAIUNIULSEGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-13-18(14(2)25-21-13)26(22,23)20-11-3-4-12-24-16-9-5-7-15-8-6-10-19-17(15)16/h5-10,20H,11-12H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide has a molecular weight of 371.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 90579937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).