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

C12H15N3O2S4 — CID 17397873

IUPACN,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide
SMILESCSc1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C12H15N3O2S4/c1-15(2)21(16,17)10-6-4-5-9(7-10)8-19-12-14-13-11(18-3)20-12/h4-7H,8H2,1-3H3
InChIKeyLGLXSAYNJQNDKG-UHFFFAOYSA-N
MW361.54 g/mol
LogP2.80
Rot. Bonds6

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

N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide (PubChem CID 17397873) has the molecular formula C12H15N3O2S4 and a molecular weight of 361.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide
PubChem CID17397873
Molecular FormulaC12H15N3O2S4
Molecular Weight361.54 g/mol
Exact Mass361.00
IUPAC NameN,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide
SMILESCSc1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C12H15N3O2S4/c1-15(2)21(16,17)10-6-4-5-9(7-10)8-19-12-14-13-11(18-3)20-12/h4-7H,8H2,1-3H3
InChIKeyLGLXSAYNJQNDKG-UHFFFAOYSA-N
XLogP2.80
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17439101
N,N-dimethyl-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenesulfonamide
CID 35064015
(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383362
N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 112778223
3-[(3-amino-4-pyridinyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 43299578
3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828856
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 78763342
3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 33229043
N,N-dimethyl-3-methylsulfanylbenzenesulfonamide
CID 149258348
3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30030168
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide (CID 17397873) is N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide is CSc1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)s1.
What is the InChIKey of N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide?
The InChIKey is LGLXSAYNJQNDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S4/c1-15(2)21(16,17)10-6-4-5-9(7-10)8-19-12-14-13-11(18-3)20-12/h4-7H,8H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide?
N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide has a molecular weight of 361.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide is sourced from PubChem (CID 17397873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).