2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide

C26H30Cl2F2N6O4S2 — CID 121308316

About 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide

2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 121308316) has the molecular formula C26H30Cl2F2N6O4S2 and a molecular weight of 663.60 g/mol. Its IUPAC name is 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 121308316
• Molecular Formula: C26H30Cl2F2N6O4S2
• Molecular Weight: 663.60 g/mol
• Exact Mass: 662.11
• IUPAC Name: 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide
• SMILES: CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)n3C3CC3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl
• InChI: InChI=1S/C26H30Cl2F2N6O4S2/c1-13(2)34-42(39,40)16-8-7-15(17(27)18(16)28)20-19(23(37)35-11-9-26(29,30)10-12-35)31-22(41-20)21-32-33-24(25(3,4)38)36(21)14-5-6-14/h7-8,13-14,34,38H,5-6,9-12H2,1-4H3
• InChIKey: SRPMCBWPAYWQLM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide (CID 121308316) is 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)n3C3CC3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl.

What is the InChIKey of 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide?

The InChIKey is SRPMCBWPAYWQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F2N6O4S2/c1-13(2)34-42(39,40)16-8-7-15(17(27)18(16)28)20-19(23(37)35-11-9-26(29,30)10-12-35)31-22(41-20)21-32-33-24(25(3,4)38)36(21)14-5-6-14/h7-8,13-14,34,38H,5-6,9-12H2,1-4H3.

What are the key properties of 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide?

2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 663.60 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-4-[2-[4-cyclopropyl-5-(2-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 121308316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).