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

C25H22Cl2F3N3O4S — CID 140905164

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

N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 140905164) has the molecular formula C25H22Cl2F3N3O4S and a molecular weight of 588.44 g/mol. Its IUPAC name is N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 140905164
• Molecular Formula: C25H22Cl2F3N3O4S
• Molecular Weight: 588.44 g/mol
• Exact Mass: 587.07
• IUPAC Name: N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
• SMILES: CN1C[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/C25H22Cl2F3N3O4S/c1-32-12-20(31-38(35,36)17-6-4-16(5-7-17)37-25(28,29)30)24(34)23(13-32)33-21-8-2-14(26)10-18(21)19-11-15(27)3-9-22(19)33/h2-11,20,23-24,31,34H,12-13H2,1H3/t20-,23+,24+/m1/s1
• InChIKey: LXDZHSSLMIUKPT-QDSKXPNFSA-N
• XLogP: 5.19
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.44
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 140905164) is N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

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

The canonical SMILES for N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is CN1C[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)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is LXDZHSSLMIUKPT-QDSKXPNFSA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O4S/c1-32-12-20(31-38(35,36)17-6-4-16(5-7-17)37-25(28,29)30)24(34)23(13-32)33-21-8-2-14(26)10-18(21)19-11-15(27)3-9-22(19)33/h2-11,20,23-24,31,34H,12-13H2,1H3/t20-,23+,24+/m1/s1.

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

N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 588.44 g/mol, XLogP of 5.19, 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)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-methylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 140905164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).