[(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C31H29Br2N3O4S — CID 97354529

About [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 97354529) has the molecular formula C31H29Br2N3O4S and a molecular weight of 699.47 g/mol. Its IUPAC name is [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

• Compound Name: [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
• PubChem CID: 97354529
• Molecular Formula: C31H29Br2N3O4S
• Molecular Weight: 699.47 g/mol
• Exact Mass: 697.02
• IUPAC Name: [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C31H29Br2N3O4S/c32-25-10-4-21(5-11-25)20-24-2-1-3-28-29(24)34-36(30(28)22-6-12-26(33)13-7-22)31(37)23-8-14-27(15-9-23)41(38,39)35-16-18-40-19-17-35/h4-15,20,28,30H,1-3,16-19H2/b24-20+/t28-,30+/m0/s1
• InChIKey: XIEAQIVHEHDIND-IQEFUEHOSA-N
• XLogP: 6.67
• TPSA: 79.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.47
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?

The IUPAC name of [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 97354529) is [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

What is the SMILES notation for [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?

The canonical SMILES for [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1.

What is the InChIKey of [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?

The InChIKey is XIEAQIVHEHDIND-IQEFUEHOSA-N. The full InChI is InChI=1S/C31H29Br2N3O4S/c32-25-10-4-21(5-11-25)20-24-2-1-3-28-29(24)34-36(30(28)22-6-12-26(33)13-7-22)31(37)23-8-14-27(15-9-23)41(38,39)35-16-18-40-19-17-35/h4-15,20,28,30H,1-3,16-19H2/b24-20+/t28-,30+/m0/s1.

What are the key properties of [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?

[(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 699.47 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 97354529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).