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

C16H24N4O4S2 — CID 57396890

IUPAC4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
SMILESCCCNc1nnc(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)s1
InChIInChI=1S/C16H24N4O4S2/c1-6-7-17-16-19-18-15(25-16)9-11-8-12(23-4)13(24-5)10-14(11)26(21,22)20(2)3/h8,10H,6-7,9H2,1-5H3,(H,17,19)
InChIKeyPETOAEBTUQZNKN-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.22
Rot. Bonds9

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

4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide (PubChem CID 57396890) has the molecular formula C16H24N4O4S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
PubChem CID57396890
Molecular FormulaC16H24N4O4S2
Molecular Weight400.53 g/mol
Exact Mass400.12
IUPAC Name4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
SMILESCCCNc1nnc(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)s1
InChIInChI=1S/C16H24N4O4S2/c1-6-7-17-16-19-18-15(25-16)9-11-8-12(23-4)13(24-5)10-14(11)26(21,22)20(2)3/h8,10H,6-7,9H2,1-5H3,(H,17,19)
InChIKeyPETOAEBTUQZNKN-UHFFFAOYSA-N
XLogP2.22
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide (CID 57396890) is 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide is CCCNc1nnc(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)s1.
What is the InChIKey of 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is PETOAEBTUQZNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S2/c1-6-7-17-16-19-18-15(25-16)9-11-8-12(23-4)13(24-5)10-14(11)26(21,22)20(2)3/h8,10H,6-7,9H2,1-5H3,(H,17,19).
What are the key properties of 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide?
4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 400.53 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 57396890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).