N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide

C28H24N6O4S2 — CID 67627999

About N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide

N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 67627999) has the molecular formula C28H24N6O4S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide
• PubChem CID: 67627999
• Molecular Formula: C28H24N6O4S2
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.13
• IUPAC Name: N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide
• SMILES: Cc1noc(N(CN)S(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2-c2cc(-c3cccs3)[nH]n2)c1C
• InChI: InChI=1S/C28H24N6O4S2/c1-17-18(2)33-38-28(17)34(16-29)40(35,36)26-8-4-3-6-21(26)20-10-9-19(27-30-11-12-37-27)14-22(20)23-15-24(32-31-23)25-7-5-13-39-25/h3-15H,16,29H2,1-2H3,(H,31,32)
• InChIKey: CIDIUQNNSOMVAM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 144.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide?

The IUPAC name of N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide (CID 67627999) is N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide.

What is the SMILES notation for N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide?

The canonical SMILES for N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide is Cc1noc(N(CN)S(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2-c2cc(-c3cccs3)[nH]n2)c1C.

What is the InChIKey of N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide?

The InChIKey is CIDIUQNNSOMVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4S2/c1-17-18(2)33-38-28(17)34(16-29)40(35,36)26-8-4-3-6-21(26)20-10-9-19(27-30-11-12-37-27)14-22(20)23-15-24(32-31-23)25-7-5-13-39-25/h3-15H,16,29H2,1-2H3,(H,31,32).

What are the key properties of N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide?

N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 572.67 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 67627999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).