3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide

C19H24N4O3S — CID 7696557

IUPAC3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C19H24N4O3S/c1-19(2,3)15-8-6-14(7-9-15)13-26-23-18-12-16(27(24,25)22(4)5)10-11-17(18)20-21-23/h6-12H,13H2,1-5H3
InChIKeyFKHYOIWGFPXXFL-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.61
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide

3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide (PubChem CID 7696557) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
PubChem CID7696557
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C19H24N4O3S/c1-19(2,3)15-8-6-14(7-9-15)13-26-23-18-12-16(27(24,25)22(4)5)10-11-17(18)20-21-23/h6-12H,13H2,1-5H3
InChIKeyFKHYOIWGFPXXFL-UHFFFAOYSA-N
XLogP2.61
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide (CID 7696557) is 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(C(C)(C)C)cc3)c2c1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The InChIKey is FKHYOIWGFPXXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-19(2,3)15-8-6-14(7-9-15)13-26-23-18-12-16(27(24,25)22(4)5)10-11-17(18)20-21-23/h6-12H,13H2,1-5H3.
What are the key properties of 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide has a molecular weight of 388.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide is sourced from PubChem (CID 7696557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).