N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide

C17H20N4O4S — CID 7696545

IUPACN,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide
SMILESCc1ccccc1OCCOn1nnc2ccc(S(=O)(=O)N(C)C)cc21
InChIInChI=1S/C17H20N4O4S/c1-13-6-4-5-7-17(13)24-10-11-25-21-16-12-14(26(22,23)20(2)3)8-9-15(16)18-19-21/h4-9,12H,10-11H2,1-3H3
InChIKeyLFPQIYZQYPWEJV-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.50
Rot. Bonds7

About N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide

N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide (PubChem CID 7696545) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide
PubChem CID7696545
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide
SMILESCc1ccccc1OCCOn1nnc2ccc(S(=O)(=O)N(C)C)cc21
InChIInChI=1S/C17H20N4O4S/c1-13-6-4-5-7-17(13)24-10-11-25-21-16-12-14(26(22,23)20(2)3)8-9-15(16)18-19-21/h4-9,12H,10-11H2,1-3H3
InChIKeyLFPQIYZQYPWEJV-UHFFFAOYSA-N
XLogP1.50
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide (CID 7696545) is N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide is Cc1ccccc1OCCOn1nnc2ccc(S(=O)(=O)N(C)C)cc21.
What is the InChIKey of N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide?
The InChIKey is LFPQIYZQYPWEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-13-6-4-5-7-17(13)24-10-11-25-21-16-12-14(26(22,23)20(2)3)8-9-15(16)18-19-21/h4-9,12H,10-11H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide?
N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide has a molecular weight of 376.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(2-methylphenoxy)ethoxy]benzotriazole-5-sulfonamide is sourced from PubChem (CID 7696545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).