N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide

C29H31ClFNO6S — CID 67295562

About N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide

N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide (PubChem CID 67295562) has the molecular formula C29H31ClFNO6S and a molecular weight of 576.09 g/mol. Its IUPAC name is N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide
• PubChem CID: 67295562
• Molecular Formula: C29H31ClFNO6S
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.15
• IUPAC Name: N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide
• SMILES: CCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4cc(NC(C)=O)ccc4F)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1
• InChI: InChI=1S/C29H31ClFNO6S/c1-3-37-21-8-4-17(5-9-21)12-19-13-18(6-10-22(19)30)29-28(36)27(35)26(34)24(38-29)15-39-25-14-20(32-16(2)33)7-11-23(25)31/h4-11,13-14,24,26-29,34-36H,3,12,15H2,1-2H3,(H,32,33)/t24-,26+,27-,28-,29+/m1/s1
• InChIKey: NIGPHFZNGGCCPF-AHHSGJDGSA-N
• XLogP: 4.74
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide?

The IUPAC name of N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide (CID 67295562) is N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide.

What is the SMILES notation for N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide?

The canonical SMILES for N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4cc(NC(C)=O)ccc4F)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1.

What is the InChIKey of N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide?

The InChIKey is NIGPHFZNGGCCPF-AHHSGJDGSA-N. The full InChI is InChI=1S/C29H31ClFNO6S/c1-3-37-21-8-4-17(5-9-21)12-19-13-18(6-10-22(19)30)29-28(36)27(35)26(34)24(38-29)15-39-25-14-20(32-16(2)33)7-11-23(25)31/h4-11,13-14,24,26-29,34-36H,3,12,15H2,1-2H3,(H,32,33)/t24-,26+,27-,28-,29+/m1/s1.

What are the key properties of N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide?

N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide has a molecular weight of 576.09 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide is sourced from PubChem (CID 67295562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).