4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H26ClFN4O4S2 — CID 134429808

About 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134429808) has the molecular formula C24H26ClFN4O4S2 and a molecular weight of 553.08 g/mol. Its IUPAC name is 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134429808
• Molecular Formula: C24H26ClFN4O4S2
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NC3CC=CC[C@@H]3N)cc2F)c(OC)c1
• InChI: InChI=1S/C24H26ClFN4O4S2/c1-33-16-8-7-15(22(11-16)34-2)14-30(24-28-9-10-35-24)36(31,32)23-12-17(25)21(13-18(23)26)29-20-6-4-3-5-19(20)27/h3-4,7-13,19-20,29H,5-6,14,27H2,1-2H3/t19-,20?/m0/s1
• InChIKey: IUKFIGXKPAHDAK-XJDOXCRVSA-N
• XLogP: 4.81
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134429808) is 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NC3CC=CC[C@@H]3N)cc2F)c(OC)c1.

What is the InChIKey of 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is IUKFIGXKPAHDAK-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H26ClFN4O4S2/c1-33-16-8-7-15(22(11-16)34-2)14-30(24-28-9-10-35-24)36(31,32)23-12-17(25)21(13-18(23)26)29-20-6-4-3-5-19(20)27/h3-4,7-13,19-20,29H,5-6,14,27H2,1-2H3/t19-,20?/m0/s1.

What are the key properties of 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 553.08 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134429808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).