2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide

C25H20Cl2F2N6O3S — CID 68644913

About 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide

2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide (PubChem CID 68644913) has the molecular formula C25H20Cl2F2N6O3S and a molecular weight of 593.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide
• PubChem CID: 68644913
• Molecular Formula: C25H20Cl2F2N6O3S
• Molecular Weight: 593.44 g/mol
• Exact Mass: 592.07
• IUPAC Name: 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide
• SMILES: C[C@@H](n1ncc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H20Cl2F2N6O3S/c1-15(25(36,12-34-14-30-13-32-34)20-5-3-18(28)10-22(20)29)35-23-7-4-19(8-16(23)11-31-35)33-39(37,38)24-9-17(26)2-6-21(24)27/h2-11,13-15,33,36H,12H2,1H3/t15-,25-/m1/s1
• InChIKey: ZOPZMWHJPRUZIC-SGANQWHYSA-N
• XLogP: 5.16
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide?

The IUPAC name of 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide (CID 68644913) is 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide.

What is the SMILES notation for 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide?

The canonical SMILES for 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide is C[C@@H](n1ncc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide?

The InChIKey is ZOPZMWHJPRUZIC-SGANQWHYSA-N. The full InChI is InChI=1S/C25H20Cl2F2N6O3S/c1-15(25(36,12-34-14-30-13-32-34)20-5-3-18(28)10-22(20)29)35-23-7-4-19(8-16(23)11-31-35)33-39(37,38)24-9-17(26)2-6-21(24)27/h2-11,13-15,33,36H,12H2,1H3/t15-,25-/m1/s1.

What are the key properties of 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide?

2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide has a molecular weight of 593.44 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 68644913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).