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

C17H26N4O4S2 — CID 57403869

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
SMILESCCCCNc1nnc(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)s1
InChIInChI=1S/C17H26N4O4S2/c1-6-7-8-18-17-20-19-16(26-17)10-12-9-13(24-4)14(25-5)11-15(12)27(22,23)21(2)3/h9,11H,6-8,10H2,1-5H3,(H,18,20)
InChIKeyBPMBJLPQXTWODF-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.61
Rot. Bonds10

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

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 57403869) has the molecular formula C17H26N4O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
PubChem CID57403869
Molecular FormulaC17H26N4O4S2
Molecular Weight414.55 g/mol
Exact Mass414.14
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
SMILESCCCCNc1nnc(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)s1
InChIInChI=1S/C17H26N4O4S2/c1-6-7-8-18-17-20-19-16(26-17)10-12-9-13(24-4)14(25-5)11-15(12)27(22,23)21(2)3/h9,11H,6-8,10H2,1-5H3,(H,18,20)
InChIKeyBPMBJLPQXTWODF-UHFFFAOYSA-N
XLogP2.61
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide (CID 57403869) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide is CCCCNc1nnc(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is BPMBJLPQXTWODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S2/c1-6-7-8-18-17-20-19-16(26-17)10-12-9-13(24-4)14(25-5)11-15(12)27(22,23)21(2)3/h9,11H,6-8,10H2,1-5H3,(H,18,20).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 414.55 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 57403869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).