N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide

C23H25N5O2S — CID 121263878

IUPACN-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ncc(N)c3ccccc23)n1
InChIInChI=1S/C23H25N5O2S/c1-15-13-21(27-31(29,30)17-11-9-16(10-12-17)23(2,3)4)28(26-15)22-19-8-6-5-7-18(19)20(24)14-25-22/h5-14,27H,24H2,1-4H3
InChIKeyRPXCEGDIDBDCKP-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.41
Rot. Bonds4

About N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide

N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 121263878) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide
PubChem CID121263878
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ncc(N)c3ccccc23)n1
InChIInChI=1S/C23H25N5O2S/c1-15-13-21(27-31(29,30)17-11-9-16(10-12-17)23(2,3)4)28(26-15)22-19-8-6-5-7-18(19)20(24)14-25-22/h5-14,27H,24H2,1-4H3
InChIKeyRPXCEGDIDBDCKP-UHFFFAOYSA-N
XLogP4.41
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-(2-isoquinolin-1-yl-5-methylpyrazol-3-yl)benzenesulfonamide
CID 71731689
N-(2-benzyl-5-methylpyrazol-3-yl)-4-tert-butylbenzenesulfonamide
CID 39854251
4-(2-hydroxypropan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
CID 86694519
N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-4-methoxybenzenesulfonamide
CID 108781451
4-methoxy-N-[5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-yl]benzenesulfonamide
CID 108783992
N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
CID 158839306
4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
CID 86694541
4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
CID 123421884
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-4-methylbenzenesulfonamide
CID 2426865
6-amino-N-(2,5-dimethylpyrazol-3-yl)pyridine-3-sulfonamide
CID 62143351
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
4-tert-butyl-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzenesulfonamide
CID 24662850

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide (CID 121263878) is N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ncc(N)c3ccccc23)n1.
What is the InChIKey of N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is RPXCEGDIDBDCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-13-21(27-31(29,30)17-11-9-16(10-12-17)23(2,3)4)28(26-15)22-19-8-6-5-7-18(19)20(24)14-25-22/h5-14,27H,24H2,1-4H3.
What are the key properties of N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide?
N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 121263878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).