4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C17H16ClN3O4S2 — CID 1214320

IUPAC4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C17H16ClN3O4S2/c1-24-14-8-3-11(9-15(14)25-2)10-16-19-20-17(26-16)21-27(22,23)13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyKTQMBSYAWKRIMA-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.60
Rot. Bonds7

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

4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 1214320) has the molecular formula C17H16ClN3O4S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID1214320
Molecular FormulaC17H16ClN3O4S2
Molecular Weight425.92 g/mol
Exact Mass425.03
IUPAC Name4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C17H16ClN3O4S2/c1-24-14-8-3-11(9-15(14)25-2)10-16-19-20-17(26-16)21-27(22,23)13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyKTQMBSYAWKRIMA-UHFFFAOYSA-N
XLogP3.60
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 1214320) is 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1OC.
What is the InChIKey of 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is KTQMBSYAWKRIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S2/c1-24-14-8-3-11(9-15(14)25-2)10-16-19-20-17(26-16)21-27(22,23)13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 425.92 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 1214320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).