4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide

C22H24ClFN4O4S — CID 54643922

About 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide

4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (PubChem CID 54643922) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
• PubChem CID: 54643922
• Molecular Formula: C22H24ClFN4O4S
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.12
• IUPAC Name: 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
• SMILES: O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H24ClFN4O4S/c23-15-5-8-17(9-6-15)33(30,31)26-20-10-7-16(32-22(20)14-29)11-12-28-13-21(25-27-28)18-3-1-2-4-19(18)24/h1-6,8-9,13,16,20,22,26,29H,7,10-12,14H2/t16-,20+,22+/m0/s1
• InChIKey: PQKIHNOMMVECTF-SAWYMBPVSA-N
• XLogP: 3.01
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (CID 54643922) is 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?

The InChIKey is PQKIHNOMMVECTF-SAWYMBPVSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c23-15-5-8-17(9-6-15)33(30,31)26-20-10-7-16(32-22(20)14-29)11-12-28-13-21(25-27-28)18-3-1-2-4-19(18)24/h1-6,8-9,13,16,20,22,26,29H,7,10-12,14H2/t16-,20+,22+/m0/s1.

What are the key properties of 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?

4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide has a molecular weight of 494.98 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54643922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).