2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide

C19H22N4O4S2 — CID 46177117

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(Cc2nnc(Nc3ccccc3)s2)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C19H22N4O4S2/c1-23(2)29(24,25)17-12-16(27-4)15(26-3)10-13(17)11-18-21-22-19(28-18)20-14-8-6-5-7-9-14/h5-10,12H,11H2,1-4H3,(H,20,22)
InChIKeyMXCWDVRVQQGSIU-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.14
Rot. Bonds8

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide

2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 46177117) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
PubChem CID46177117
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(Cc2nnc(Nc3ccccc3)s2)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C19H22N4O4S2/c1-23(2)29(24,25)17-12-16(27-4)15(26-3)10-13(17)11-18-21-22-19(28-18)20-14-8-6-5-7-9-14/h5-10,12H,11H2,1-4H3,(H,20,22)
InChIKeyMXCWDVRVQQGSIU-UHFFFAOYSA-N
XLogP3.14
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide (CID 46177117) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide is COc1cc(Cc2nnc(Nc3ccccc3)s2)c(S(=O)(=O)N(C)C)cc1OC.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is MXCWDVRVQQGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-23(2)29(24,25)17-12-16(27-4)15(26-3)10-13(17)11-18-21-22-19(28-18)20-14-8-6-5-7-9-14/h5-10,12H,11H2,1-4H3,(H,20,22).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 434.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 46177117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).