N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C27H26Cl2F3N3O5S — CID 155083974

About N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 155083974) has the molecular formula C27H26Cl2F3N3O5S and a molecular weight of 632.49 g/mol. Its IUPAC name is N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 155083974
• Molecular Formula: C27H26Cl2F3N3O5S
• Molecular Weight: 632.49 g/mol
• Exact Mass: 631.09
• IUPAC Name: N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
• SMILES: COCCN1C[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/C27H26Cl2F3N3O5S/c1-39-11-10-34-14-22(33-41(37,38)19-6-4-18(5-7-19)40-27(30,31)32)26(36)25(15-34)35-23-8-2-16(28)12-20(23)21-13-17(29)3-9-24(21)35/h2-9,12-13,22,25-26,33,36H,10-11,14-15H2,1H3/t22-,25+,26+/m1/s1
• InChIKey: UWONCTKXERMSQE-RZFJZAQRSA-N
• XLogP: 5.21
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 155083974) is N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is COCCN1C[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-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is UWONCTKXERMSQE-RZFJZAQRSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O5S/c1-39-11-10-34-14-22(33-41(37,38)19-6-4-18(5-7-19)40-27(30,31)32)26(36)25(15-34)35-23-8-2-16(28)12-20(23)21-13-17(29)3-9-24(21)35/h2-9,12-13,22,25-26,33,36H,10-11,14-15H2,1H3/t22-,25+,26+/m1/s1.

What are the key properties of N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?

N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-1-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 632.49 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methoxyethyl)piperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 155083974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).