4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid

C23H29FN4O5S2 — CID 175859011

About 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid

4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid (PubChem CID 175859011) has the molecular formula C23H29FN4O5S2 and a molecular weight of 524.64 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid
• PubChem CID: 175859011
• Molecular Formula: C23H29FN4O5S2
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid
• SMILES: COc1ccc2nc(NS(=O)(=O)c3ccc(N[C@H]4CCCC[C@@H]4N(C)C)cc3F)sc2c1.O=CO
• InChI: InChI=1S/C22H27FN4O3S2.CH2O2/c1-27(2)19-7-5-4-6-17(19)24-14-8-11-21(16(23)12-14)32(28,29)26-22-25-18-10-9-15(30-3)13-20(18)31-22;2-1-3/h8-13,17,19,24H,4-7H2,1-3H3,(H,25,26);1H,(H,2,3)/t17-,19-;/m0./s1
• InChIKey: BGNHVWKDALJWTI-QQTWVUFVSA-N
• XLogP: 4.23
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid?

The IUPAC name of 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid (CID 175859011) is 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid.

What is the SMILES notation for 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid?

The canonical SMILES for 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid is COc1ccc2nc(NS(=O)(=O)c3ccc(N[C@H]4CCCC[C@@H]4N(C)C)cc3F)sc2c1.O=CO.

What is the InChIKey of 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid?

The InChIKey is BGNHVWKDALJWTI-QQTWVUFVSA-N. The full InChI is InChI=1S/C22H27FN4O3S2.CH2O2/c1-27(2)19-7-5-4-6-17(19)24-14-8-11-21(16(23)12-14)32(28,29)26-22-25-18-10-9-15(30-3)13-20(18)31-22;2-1-3/h8-13,17,19,24H,4-7H2,1-3H3,(H,25,26);1H,(H,2,3)/t17-,19-;/m0./s1.

What are the key properties of 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid?

4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid has a molecular weight of 524.64 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid is sourced from PubChem (CID 175859011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).