4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C15H21N3O3S3 — CID 100654510

IUPAC4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)c(C)c1C
InChIInChI=1S/C15H21N3O3S3/c1-9(2)8-22-15-17-16-14(23-15)18-24(19,20)13-7-6-12(21-5)10(3)11(13)4/h6-7,9H,8H2,1-5H3,(H,16,18)
InChIKeyGERAQYZGCAHYBA-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.71
Rot. Bonds7

About 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 100654510) has the molecular formula C15H21N3O3S3 and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID100654510
Molecular FormulaC15H21N3O3S3
Molecular Weight387.55 g/mol
Exact Mass387.07
IUPAC Name4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)c(C)c1C
InChIInChI=1S/C15H21N3O3S3/c1-9(2)8-22-15-17-16-14(23-15)18-24(19,20)13-7-6-12(21-5)10(3)11(13)4/h6-7,9H,8H2,1-5H3,(H,16,18)
InChIKeyGERAQYZGCAHYBA-UHFFFAOYSA-N
XLogP3.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100590151
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100668931
2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide
CID 100641233
5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100530148
N-(2,6-dimethylphenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 99490430
4-methoxy-2,3-dimethyl-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 100710078
methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100583022
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100718396
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 133210573
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
N-(2,6-difluorophenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 99490419
4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100701826

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 100654510) is 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)c(C)c1C.
What is the InChIKey of 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is GERAQYZGCAHYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S3/c1-9(2)8-22-15-17-16-14(23-15)18-24(19,20)13-7-6-12(21-5)10(3)11(13)4/h6-7,9H,8H2,1-5H3,(H,16,18).
What are the key properties of 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 100654510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).