N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide

C23H28N4O3S — CID 121252002

IUPACN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C23H28N4O3S/c1-15-8-6-9-16(2)19(15)14-27-20(13-21(25-27)23(3,4)5)22(28)26-31(29,30)18-11-7-10-17(24)12-18/h6-13H,14,24H2,1-5H3,(H,26,28)
InChIKeyZMXWUJNIWDWRPY-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.55
Rot. Bonds5

About N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide

N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 121252002) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
PubChem CID121252002
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
SMILESCc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C23H28N4O3S/c1-15-8-6-9-16(2)19(15)14-27-20(13-21(25-27)23(3,4)5)22(28)26-31(29,30)18-11-7-10-17(24)12-18/h6-13H,14,24H2,1-5H3,(H,26,28)
InChIKeyZMXWUJNIWDWRPY-UHFFFAOYSA-N
XLogP3.55
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide (CID 121252002) is N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide is Cc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is ZMXWUJNIWDWRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-8-6-9-16(2)19(15)14-27-20(13-21(25-27)23(3,4)5)22(28)26-31(29,30)18-11-7-10-17(24)12-18/h6-13H,14,24H2,1-5H3,(H,26,28).
What are the key properties of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide?
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121252002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).