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

C17H17N3O4S2 — CID 5075814

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1OC
InChIInChI=1S/C17H17N3O4S2/c1-23-14-9-8-12(10-15(14)24-2)11-16-18-19-17(25-16)20-26(21,22)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyDLFKETAKXCOACI-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.95
Rot. Bonds7

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

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 5075814) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID5075814
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1OC
InChIInChI=1S/C17H17N3O4S2/c1-23-14-9-8-12(10-15(14)24-2)11-16-18-19-17(25-16)20-26(21,22)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyDLFKETAKXCOACI-UHFFFAOYSA-N
XLogP2.95
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 5075814) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is DLFKETAKXCOACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-23-14-9-8-12(10-15(14)24-2)11-16-18-19-17(25-16)20-26(21,22)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,20).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 5075814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).