4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C14H17N3O3S3 — CID 100578806

IUPAC4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2c(C)cc(OC)cc2C)s1
InChIInChI=1S/C14H17N3O3S3/c1-5-6-21-14-16-15-13(22-14)17-23(18,19)12-9(2)7-11(20-4)8-10(12)3/h5,7-8H,1,6H2,2-4H3,(H,15,17)
InChIKeyCTTLGJIVJREWRX-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.24
Rot. Bonds7

About 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 100578806) has the molecular formula C14H17N3O3S3 and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID100578806
Molecular FormulaC14H17N3O3S3
Molecular Weight371.51 g/mol
Exact Mass371.04
IUPAC Name4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2c(C)cc(OC)cc2C)s1
InChIInChI=1S/C14H17N3O3S3/c1-5-6-21-14-16-15-13(22-14)17-23(18,19)12-9(2)7-11(20-4)8-10(12)3/h5,7-8H,1,6H2,2-4H3,(H,15,17)
InChIKeyCTTLGJIVJREWRX-UHFFFAOYSA-N
XLogP3.24
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide
CID 100761214
3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide
CID 100727530
2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100585073
3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100591850
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100500869
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24524721
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 95744968

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 100578806) is 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is C=CCSc1nnc(NS(=O)(=O)c2c(C)cc(OC)cc2C)s1.
What is the InChIKey of 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is CTTLGJIVJREWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S3/c1-5-6-21-14-16-15-13(22-14)17-23(18,19)12-9(2)7-11(20-4)8-10(12)3/h5,7-8H,1,6H2,2-4H3,(H,15,17).
What are the key properties of 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 371.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 100578806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).