4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide

C22H21N5O2S — CID 12018680

IUPAC4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)cc2N)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-2-10-19(11-3-15)27-22(24)14-21(25-27)16-4-8-18(9-5-16)26-30(28,29)20-12-6-17(23)7-13-20/h2-14,26H,23-24H2,1H3
InChIKeyMLFQMTSVMZZOOY-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.81
Rot. Bonds5

About 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide

4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 12018680) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide
PubChem CID12018680
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)cc2N)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-2-10-19(11-3-15)27-22(24)14-21(25-27)16-4-8-18(9-5-16)26-30(28,29)20-12-6-17(23)7-13-20/h2-14,26H,23-24H2,1H3
InChIKeyMLFQMTSVMZZOOY-UHFFFAOYSA-N
XLogP3.81
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.81
H-Bond Donors ≤ 53
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 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide (CID 12018680) is 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide is Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)cc2N)cc1.
What is the InChIKey of 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is MLFQMTSVMZZOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-2-10-19(11-3-15)27-22(24)14-21(25-27)16-4-8-18(9-5-16)26-30(28,29)20-12-6-17(23)7-13-20/h2-14,26H,23-24H2,1H3.
What are the key properties of 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide?
4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12018680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).