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

C18H17N5O2S2 — CID 22205131

IUPACN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)n1
InChIInChI=1S/C18H17N5O2S2/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
InChIKeyORTQOJFMHRRBSN-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.35
Rot. Bonds5

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

N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22205131) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22205131
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC NameN-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)n1
InChIInChI=1S/C18H17N5O2S2/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
InChIKeyORTQOJFMHRRBSN-UHFFFAOYSA-N
XLogP3.35
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 22205131) is N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cc(C)n(Cc2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)n1.
What is the InChIKey of N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is ORTQOJFMHRRBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/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-benzothiadiazole-4-sulfonamide?
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 399.50 g/mol, XLogP of 3.35, 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-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22205131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).