(NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

C30H22Br2N8O2S — CID 135985546

About (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

(NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (PubChem CID 135985546) has the molecular formula C30H22Br2N8O2S and a molecular weight of 718.44 g/mol. Its IUPAC name is (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.

Molecular Properties

• Compound Name: (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
• PubChem CID: 135985546
• Molecular Formula: C30H22Br2N8O2S
• Molecular Weight: 718.44 g/mol
• Exact Mass: 716.00
• IUPAC Name: (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
• SMILES: O=S(=O)(/N=C1\C=C(c2ccccc2)NC2C(Br)C=NN12)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C30H22Br2N8O2S/c31-23-17-33-39-27(15-25(36-29(23)39)19-7-3-1-4-8-19)35-21-11-13-22(14-12-21)43(41,42)38-28-16-26(20-9-5-2-6-10-20)37-30-24(32)18-34-40(28)30/h1-18,24,30,35,37H/b38-28+
• InChIKey: FYKXQLWYLAXUOT-HXPUERGNSA-N
• XLogP: 6.02
• TPSA: 116.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.44
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?

The IUPAC name of (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (CID 135985546) is (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.

What is the SMILES notation for (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?

The canonical SMILES for (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is O=S(=O)(/N=C1\C=C(c2ccccc2)NC2C(Br)C=NN12)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.

What is the InChIKey of (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?

The InChIKey is FYKXQLWYLAXUOT-HXPUERGNSA-N. The full InChI is InChI=1S/C30H22Br2N8O2S/c31-23-17-33-39-27(15-25(36-29(23)39)19-7-3-1-4-8-19)35-21-11-13-22(14-12-21)43(41,42)38-28-16-26(20-9-5-2-6-10-20)37-30-24(32)18-34-40(28)30/h1-18,24,30,35,37H/b38-28+.

What are the key properties of (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?

(NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide has a molecular weight of 718.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-(3-bromo-5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-ylidene)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is sourced from PubChem (CID 135985546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).