N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide

C14H13BrF3N5O3S — CID 22208673

IUPACN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C14H13BrF3N5O3S/c1-8-11(15)13(14(16,17)18)20-23(8)7-3-6-19-27(24,25)10-5-2-4-9-12(10)22-26-21-9/h2,4-5,19H,3,6-7H2,1H3
InChIKeyNGYJGJDNTNZSNB-UHFFFAOYSA-N
MW468.26 g/mol
LogP2.88
Rot. Bonds6

About N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22208673) has the molecular formula C14H13BrF3N5O3S and a molecular weight of 468.26 g/mol. Its IUPAC name is N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22208673
Molecular FormulaC14H13BrF3N5O3S
Molecular Weight468.26 g/mol
Exact Mass466.99
IUPAC NameN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C14H13BrF3N5O3S/c1-8-11(15)13(14(16,17)18)20-23(8)7-3-6-19-27(24,25)10-5-2-4-9-12(10)22-26-21-9/h2,4-5,19H,3,6-7H2,1H3
InChIKeyNGYJGJDNTNZSNB-UHFFFAOYSA-N
XLogP2.88
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 22208673) is N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide is Cc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is NGYJGJDNTNZSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N5O3S/c1-8-11(15)13(14(16,17)18)20-23(8)7-3-6-19-27(24,25)10-5-2-4-9-12(10)22-26-21-9/h2,4-5,19H,3,6-7H2,1H3.
What are the key properties of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 468.26 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22208673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).