N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C26H22Cl2F3N3O5S — CID 140905201

About N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 140905201) has the molecular formula C26H22Cl2F3N3O5S and a molecular weight of 616.45 g/mol. Its IUPAC name is N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 140905201
• Molecular Formula: C26H22Cl2F3N3O5S
• Molecular Weight: 616.45 g/mol
• Exact Mass: 615.06
• IUPAC Name: N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
• SMILES: CC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1
• InChI: InChI=1S/C26H22Cl2F3N3O5S/c1-14(35)33-12-21(32-40(37,38)18-6-4-17(5-7-18)39-26(29,30)31)25(36)24(13-33)34-22-8-2-15(27)10-19(22)20-11-16(28)3-9-23(20)34/h2-11,21,24-25,32,36H,12-13H2,1H3/t21-,24+,25+/m1/s1
• InChIKey: VHXXVQRDNOTNFJ-ZODMCCGTSA-N
• XLogP: 5.11
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.45
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 140905201) is N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is CC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.

What is the InChIKey of N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is VHXXVQRDNOTNFJ-ZODMCCGTSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O5S/c1-14(35)33-12-21(32-40(37,38)18-6-4-17(5-7-18)39-26(29,30)31)25(36)24(13-33)34-22-8-2-15(27)10-19(22)20-11-16(28)3-9-23(20)34/h2-11,21,24-25,32,36H,12-13H2,1H3/t21-,24+,25+/m1/s1.

What are the key properties of N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 616.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R,5S)-1-acetyl-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 140905201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).