N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide

C15H18BrN5O3S — CID 70216691

IUPACN-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide
SMILESCc1oncc1S(=O)(=O)Nc1ccc2c(nnn2CC(C)(C)C)c1Br
InChIInChI=1S/C15H18BrN5O3S/c1-9-12(7-17-24-9)25(22,23)19-10-5-6-11-14(13(10)16)18-20-21(11)8-15(2,3)4/h5-7,19H,8H2,1-4H3
InChIKeyHVNVZDNOJZHRDH-UHFFFAOYSA-N
MW428.31 g/mol
LogP3.34
Rot. Bonds4

About N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide

N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide (PubChem CID 70216691) has the molecular formula C15H18BrN5O3S and a molecular weight of 428.31 g/mol. Its IUPAC name is N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide
PubChem CID70216691
Molecular FormulaC15H18BrN5O3S
Molecular Weight428.31 g/mol
Exact Mass427.03
IUPAC NameN-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide
SMILESCc1oncc1S(=O)(=O)Nc1ccc2c(nnn2CC(C)(C)C)c1Br
InChIInChI=1S/C15H18BrN5O3S/c1-9-12(7-17-24-9)25(22,23)19-10-5-6-11-14(13(10)16)18-20-21(11)8-15(2,3)4/h5-7,19H,8H2,1-4H3
InChIKeyHVNVZDNOJZHRDH-UHFFFAOYSA-N
XLogP3.34
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide (CID 70216691) is N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide is Cc1oncc1S(=O)(=O)Nc1ccc2c(nnn2CC(C)(C)C)c1Br.
What is the InChIKey of N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide?
The InChIKey is HVNVZDNOJZHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O3S/c1-9-12(7-17-24-9)25(22,23)19-10-5-6-11-14(13(10)16)18-20-21(11)8-15(2,3)4/h5-7,19H,8H2,1-4H3.
What are the key properties of N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide?
N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide has a molecular weight of 428.31 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]-5-methyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 70216691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).