N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C11H13N3O3S3 — CID 2963212

IUPACN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOCCSc1nnc(NS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C11H13N3O3S3/c1-17-7-8-18-11-13-12-10(19-11)14-20(15,16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)
InChIKeyZKIPHNSKASIMLP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.08
Rot. Bonds7

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

N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 2963212) has the molecular formula C11H13N3O3S3 and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID2963212
Molecular FormulaC11H13N3O3S3
Molecular Weight331.44 g/mol
Exact Mass331.01
IUPAC NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOCCSc1nnc(NS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C11H13N3O3S3/c1-17-7-8-18-11-13-12-10(19-11)14-20(15,16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)
InChIKeyZKIPHNSKASIMLP-UHFFFAOYSA-N
XLogP2.08
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 2963212) is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COCCSc1nnc(NS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is ZKIPHNSKASIMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S3/c1-17-7-8-18-11-13-12-10(19-11)14-20(15,16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14).
What are the key properties of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2963212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).