5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H25ClFN5O2S2 — CID 160829238

About 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 160829238) has the molecular formula C22H25ClFN5O2S2 and a molecular weight of 510.06 g/mol. Its IUPAC name is 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 160829238
• Molecular Formula: C22H25ClFN5O2S2
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.11
• IUPAC Name: 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: Cc1ccc(Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c(N2CC[C@H](N(C)C)C2)c1
• InChI: InChI=1S/C22H25ClFN5O2S2/c1-14-4-5-18(20(8-14)29-7-6-15(11-29)28(2)3)26-19-10-17(24)21(9-16(19)23)33(30,31)27-22-12-32-13-25-22/h4-5,8-10,12-13,15,26-27H,6-7,11H2,1-3H3/t15-/m0/s1
• InChIKey: SGOSADVUOJTTDG-HNNXBMFYSA-N
• XLogP: 4.93
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 160829238) is 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is Cc1ccc(Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c(N2CC[C@H](N(C)C)C2)c1.

What is the InChIKey of 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is SGOSADVUOJTTDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2S2/c1-14-4-5-18(20(8-14)29-7-6-15(11-29)28(2)3)26-19-10-17(24)21(9-16(19)23)33(30,31)27-22-12-32-13-25-22/h4-5,8-10,12-13,15,26-27H,6-7,11H2,1-3H3/t15-/m0/s1.

What are the key properties of 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 510.06 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 160829238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).