5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H22ClF2N5O2S2 — CID 129136179

About 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 129136179) has the molecular formula C21H22ClF2N5O2S2 and a molecular weight of 514.02 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 129136179
• Molecular Formula: C21H22ClF2N5O2S2
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.09
• IUPAC Name: 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: CN[C@@H]1CCCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
• InChI: InChI=1S/C21H22ClF2N5O2S2/c1-25-14-3-2-6-29(10-14)19-7-13(23)4-5-17(19)27-18-9-16(24)20(8-15(18)22)33(30,31)28-21-11-32-12-26-21/h4-5,7-9,11-12,14,25,27-28H,2-3,6,10H2,1H3/t14-/m1/s1
• InChIKey: GYEUCDRCAZSBHR-CQSZACIVSA-N
• XLogP: 4.81
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 129136179) is 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN[C@@H]1CCCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.

What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is GYEUCDRCAZSBHR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClF2N5O2S2/c1-25-14-3-2-6-29(10-14)19-7-13(23)4-5-17(19)27-18-9-16(24)20(8-15(18)22)33(30,31)28-21-11-32-12-26-21/h4-5,7-9,11-12,14,25,27-28H,2-3,6,10H2,1H3/t14-/m1/s1.

What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 514.02 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[4-fluoro-2-[(3R)-3-(methylamino)piperidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 129136179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).