3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide

C17H20N4O5S — CID 7696551

IUPAC3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCOc1ccc(OCCOn2nnc3ccc(S(=O)(=O)N(C)C)cc32)cc1
InChIInChI=1S/C17H20N4O5S/c1-20(2)27(22,23)15-8-9-16-17(12-15)21(19-18-16)26-11-10-25-14-6-4-13(24-3)5-7-14/h4-9,12H,10-11H2,1-3H3
InChIKeyHLTXNVHSUSJPFQ-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.20
Rot. Bonds8

About 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide

3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide (PubChem CID 7696551) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
PubChem CID7696551
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCOc1ccc(OCCOn2nnc3ccc(S(=O)(=O)N(C)C)cc32)cc1
InChIInChI=1S/C17H20N4O5S/c1-20(2)27(22,23)15-8-9-16-17(12-15)21(19-18-16)26-11-10-25-14-6-4-13(24-3)5-7-14/h4-9,12H,10-11H2,1-3H3
InChIKeyHLTXNVHSUSJPFQ-UHFFFAOYSA-N
XLogP1.20
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
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 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide (CID 7696551) is 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide is COc1ccc(OCCOn2nnc3ccc(S(=O)(=O)N(C)C)cc32)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The InChIKey is HLTXNVHSUSJPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-20(2)27(22,23)15-8-9-16-17(12-15)21(19-18-16)26-11-10-25-14-6-4-13(24-3)5-7-14/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide has a molecular weight of 392.44 g/mol, XLogP of 1.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide is sourced from PubChem (CID 7696551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).