3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide

C15H14ClFN4O3S — CID 26054753

IUPAC3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C15H14ClFN4O3S/c1-20(2)25(22,23)12-5-6-14-15(8-12)21(19-18-14)24-9-10-3-4-11(17)7-13(10)16/h3-8H,9H2,1-2H3
InChIKeyHBXOYHUCLZNWCY-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.10
Rot. Bonds5

About 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide

3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide (PubChem CID 26054753) has the molecular formula C15H14ClFN4O3S and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
PubChem CID26054753
Molecular FormulaC15H14ClFN4O3S
Molecular Weight384.82 g/mol
Exact Mass384.05
IUPAC Name3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C15H14ClFN4O3S/c1-20(2)25(22,23)12-5-6-14-15(8-12)21(19-18-14)24-9-10-3-4-11(17)7-13(10)16/h3-8H,9H2,1-2H3
InChIKeyHBXOYHUCLZNWCY-UHFFFAOYSA-N
XLogP2.10
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-Fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole
CID 4793934
N,N-dimethyl-3-phenylmethoxybenzotriazole-5-sulfonamide
CID 7696323
1-[(2-chloro-6-fluorobenzyl)oxy]-1H-1,2,3-benzotriazole
CID 973911
1-[(2-Chloro-4-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole
CID 17412703
1-[(3-Fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole
CID 17412704
3-[(4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
CID 4805334
1-[(4-Fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole
CID 7671415
1-[(2-Fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole
CID 7671418
3-[(2-chloro-6-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
CID 7696339
3-[(2-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
CID 7696569
6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole
CID 7714298
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-fluorophenyl)methoxy]benzotriazole
CID 7714299

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide (CID 26054753) is 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(F)cc3Cl)c2c1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The InChIKey is HBXOYHUCLZNWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O3S/c1-20(2)25(22,23)12-5-6-14-15(8-12)21(19-18-14)24-9-10-3-4-11(17)7-13(10)16/h3-8H,9H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide has a molecular weight of 384.82 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide is sourced from PubChem (CID 26054753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).