(2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide

C25H29ClF2N4O3S2 — CID 11592240

About (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide

(2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide (PubChem CID 11592240) has the molecular formula C25H29ClF2N4O3S2 and a molecular weight of 571.12 g/mol. Its IUPAC name is (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide
• PubChem CID: 11592240
• Molecular Formula: C25H29ClF2N4O3S2
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.13
• IUPAC Name: (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide
• SMILES: Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN[C@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C25H29ClF2N4O3S2/c1-14(2)11-21(24(29)33)30-13-23-15(3)31-25(36-23)16(4)32(22-12-18(27)7-10-20(22)28)37(34,35)19-8-5-17(26)6-9-19/h5-10,12,14,16,21,30H,11,13H2,1-4H3,(H2,29,33)/t16?,21-/m1/s1
• InChIKey: DMPNFYJTCNJXNJ-CAWMZFRYSA-N
• XLogP: 5.33
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide (CID 11592240) is (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN[C@H](CC(C)C)C(N)=O.

What is the InChIKey of (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide?

The InChIKey is DMPNFYJTCNJXNJ-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H29ClF2N4O3S2/c1-14(2)11-21(24(29)33)30-13-23-15(3)31-25(36-23)16(4)32(22-12-18(27)7-10-20(22)28)37(34,35)19-8-5-17(26)6-9-19/h5-10,12,14,16,21,30H,11,13H2,1-4H3,(H2,29,33)/t16?,21-/m1/s1.

What are the key properties of (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide?

(2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide has a molecular weight of 571.12 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]-4-methylpentanamide is sourced from PubChem (CID 11592240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).