N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide

C15H18N4O3S3 — CID 110828843

IUPACN,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide
SMILESC=CCSc1nnc(NCC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C15H18N4O3S3/c1-4-8-23-15-18-17-14(24-15)16-10-13(20)11-6-5-7-12(9-11)25(21,22)19(2)3/h4-7,9H,1,8,10H2,2-3H3,(H,16,17)
InChIKeyGDWGHJKJWVASKC-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.36
Rot. Bonds9

About N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide

N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide (PubChem CID 110828843) has the molecular formula C15H18N4O3S3 and a molecular weight of 398.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide
PubChem CID110828843
Molecular FormulaC15H18N4O3S3
Molecular Weight398.54 g/mol
Exact Mass398.05
IUPAC NameN,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide
SMILESC=CCSc1nnc(NCC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C15H18N4O3S3/c1-4-8-23-15-18-17-14(24-15)16-10-13(20)11-6-5-7-12(9-11)25(21,22)19(2)3/h4-7,9H,1,8,10H2,2-3H3,(H,16,17)
InChIKeyGDWGHJKJWVASKC-UHFFFAOYSA-N
XLogP2.36
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828856
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110827749
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17439101
3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828864
N,N-dimethyl-3-[2-(4-methylanilino)acetyl]benzenesulfonamide
CID 110824384
N,N-dimethyl-3-[2-(2-methylanilino)acetyl]benzenesulfonamide
CID 110824385
3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697306
2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4787976
5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4803183
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829132
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829271
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829822

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide (CID 110828843) is N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide is C=CCSc1nnc(NCC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1.
What is the InChIKey of N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide?
The InChIKey is GDWGHJKJWVASKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S3/c1-4-8-23-15-18-17-14(24-15)16-10-13(20)11-6-5-7-12(9-11)25(21,22)19(2)3/h4-7,9H,1,8,10H2,2-3H3,(H,16,17).
What are the key properties of N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide?
N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide has a molecular weight of 398.54 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide is sourced from PubChem (CID 110828843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).