3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide

C19H19ClN4O3S3 — CID 110828856

IUPAC3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)CNc2nnc(SCc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H19ClN4O3S3/c1-24(2)30(26,27)16-5-3-4-14(10-16)17(25)11-21-18-22-23-19(29-18)28-12-13-6-8-15(20)9-7-13/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyATIBPLBLVQQXMG-UHFFFAOYSA-N
MW483.04 g/mol
LogP4.03
Rot. Bonds9

About 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide

3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 110828856) has the molecular formula C19H19ClN4O3S3 and a molecular weight of 483.04 g/mol. Its IUPAC name is 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
PubChem CID110828856
Molecular FormulaC19H19ClN4O3S3
Molecular Weight483.04 g/mol
Exact Mass482.03
IUPAC Name3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)CNc2nnc(SCc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H19ClN4O3S3/c1-24(2)30(26,27)16-5-3-4-14(10-16)17(25)11-21-18-22-23-19(29-18)28-12-13-6-8-15(20)9-7-13/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyATIBPLBLVQQXMG-UHFFFAOYSA-N
XLogP4.03
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829132
N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide
CID 110828843
4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827897
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829822
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17439101
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
CID 110825257
1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110826055
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2114843
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830457
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829271
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide (CID 110828856) is 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)CNc2nnc(SCc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ATIBPLBLVQQXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S3/c1-24(2)30(26,27)16-5-3-4-14(10-16)17(25)11-21-18-22-23-19(29-18)28-12-13-6-8-15(20)9-7-13/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide?
3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 483.04 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 110828856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).