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

C18H17N5O3S — CID 17374551

IUPACN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cccc4nonc34)cc2)n1
InChIInChI=1S/C18H17N5O3S/c1-12-10-13(2)23(19-12)11-14-6-8-15(9-7-14)22-27(24,25)17-5-3-4-16-18(17)21-26-20-16/h3-10,22H,11H2,1-2H3
InChIKeyJQBDSXVJZXYUOB-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.89
Rot. Bonds5

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

N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 17374551) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID17374551
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cccc4nonc34)cc2)n1
InChIInChI=1S/C18H17N5O3S/c1-12-10-13(2)23(19-12)11-14-6-8-15(9-7-14)22-27(24,25)17-5-3-4-16-18(17)21-26-20-16/h3-10,22H,11H2,1-2H3
InChIKeyJQBDSXVJZXYUOB-UHFFFAOYSA-N
XLogP2.89
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22205131
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22205109
N-(4-iodo-3-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 11531746
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 22205094
4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22205140
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 4092014
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773719
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22201711
N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774651
N-(1H-pyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 75393074
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]thiophene-2-sulfonamide
CID 22205934

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 17374551) is N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide is Cc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cccc4nonc34)cc2)n1.
What is the InChIKey of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is JQBDSXVJZXYUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12-10-13(2)23(19-12)11-14-6-8-15(9-7-14)22-27(24,25)17-5-3-4-16-18(17)21-26-20-16/h3-10,22H,11H2,1-2H3.
What are the key properties of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 383.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 17374551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).