N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide

C18H16FN5O3S — CID 22202015

IUPACN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C18H16FN5O3S/c1-11-17(12(2)24(20-11)10-13-6-8-14(19)9-7-13)23-28(25,26)16-5-3-4-15-18(16)22-27-21-15/h3-9,23H,10H2,1-2H3
InChIKeyRRNURVQTLQMRLE-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.02
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22202015) has the molecular formula C18H16FN5O3S and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22202015
Molecular FormulaC18H16FN5O3S
Molecular Weight401.42 g/mol
Exact Mass401.10
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C18H16FN5O3S/c1-11-17(12(2)24(20-11)10-13-6-8-14(19)9-7-13)23-28(25,26)16-5-3-4-15-18(16)22-27-21-15/h3-9,23H,10H2,1-2H3
InChIKeyRRNURVQTLQMRLE-UHFFFAOYSA-N
XLogP3.02
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 22202015) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is RRNURVQTLQMRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3S/c1-11-17(12(2)24(20-11)10-13-6-8-14(19)9-7-13)23-28(25,26)16-5-3-4-15-18(16)22-27-21-15/h3-9,23H,10H2,1-2H3.
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 401.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22202015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).