5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid

C19H22Cl3FN4O4S2 — CID 146472180

About 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid

5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid (PubChem CID 146472180) has the molecular formula C19H22Cl3FN4O4S2 and a molecular weight of 559.90 g/mol. Its IUPAC name is 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
• PubChem CID: 146472180
• Molecular Formula: C19H22Cl3FN4O4S2
• Molecular Weight: 559.90 g/mol
• Exact Mass: 558.01
• IUPAC Name: 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
• SMILES: CN(C)[C@@H]1C[C@H]2[C@@H](C[C@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(Cl)Cl.O=CO
• InChI: InChI=1S/C18H20Cl3FN4O2S2.CH2O2/c1-26(2)15-6-10-9(18(10,20)21)5-14(15)24-13-8-12(22)16(7-11(13)19)30(27,28)25-17-23-3-4-29-17;2-1-3/h3-4,7-10,14-15,24H,5-6H2,1-2H3,(H,23,25);1H,(H,2,3)/t9-,10+,14-,15-;/m1./s1
• InChIKey: AEFWCFRKAHIGLL-RCFKISDBSA-N
• XLogP: 4.36
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.90
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?

The IUPAC name of 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid (CID 146472180) is 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid.

What is the SMILES notation for 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?

The canonical SMILES for 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid is CN(C)[C@@H]1C[C@H]2[C@@H](C[C@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(Cl)Cl.O=CO.

What is the InChIKey of 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?

The InChIKey is AEFWCFRKAHIGLL-RCFKISDBSA-N. The full InChI is InChI=1S/C18H20Cl3FN4O2S2.CH2O2/c1-26(2)15-6-10-9(18(10,20)21)5-14(15)24-13-8-12(22)16(7-11(13)19)30(27,28)25-17-23-3-4-29-17;2-1-3/h3-4,7-10,14-15,24H,5-6H2,1-2H3,(H,23,25);1H,(H,2,3)/t9-,10+,14-,15-;/m1./s1.

What are the key properties of 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?

5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid has a molecular weight of 559.90 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid is sourced from PubChem (CID 146472180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).