N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide

C17H20N4O4S — CID 17404202

IUPACN,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(OCCCOc3ccccc3)c2c1
InChIInChI=1S/C17H20N4O4S/c1-20(2)26(22,23)15-9-10-16-17(13-15)21(19-18-16)25-12-6-11-24-14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyLFJGIFLYKWSODN-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.58
Rot. Bonds8

About N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide

N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide (PubChem CID 17404202) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide
PubChem CID17404202
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(OCCCOc3ccccc3)c2c1
InChIInChI=1S/C17H20N4O4S/c1-20(2)26(22,23)15-9-10-16-17(13-15)21(19-18-16)25-12-6-11-24-14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyLFJGIFLYKWSODN-UHFFFAOYSA-N
XLogP1.58
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.58
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-(3-phenoxypropoxy)benzotriazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide (CID 17404202) is N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2nnn(OCCCOc3ccccc3)c2c1.
What is the InChIKey of N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide?
The InChIKey is LFJGIFLYKWSODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-20(2)26(22,23)15-9-10-16-17(13-15)21(19-18-16)25-12-6-11-24-14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide?
N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide has a molecular weight of 376.44 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(3-phenoxypropoxy)benzotriazole-5-sulfonamide is sourced from PubChem (CID 17404202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).