methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate

C26H28ClF3N2O7S — CID 154959512

About methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate

methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate (PubChem CID 154959512) has the molecular formula C26H28ClF3N2O7S and a molecular weight of 605.03 g/mol. Its IUPAC name is methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate
• PubChem CID: 154959512
• Molecular Formula: C26H28ClF3N2O7S
• Molecular Weight: 605.03 g/mol
• Exact Mass: 604.13
• IUPAC Name: methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate
• SMILES: COC(=O)NCC(O)[C@@]1(O)C2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@H](C)C2
• InChI: InChI=1S/C26H28ClF3N2O7S/c1-12-5-14-7-16(10-17(12)26(14,36)22(33)11-31-25(35)39-2)40(37,38)21-6-13(3-4-18(21)27)24(34)32-15-8-19(28)23(30)20(29)9-15/h3-4,6,8-9,12,14,16-17,22,33,36H,5,7,10-11H2,1-2H3,(H,31,35)(H,32,34)/t12-,14?,16?,17?,22?,26+/m0/s1
• InChIKey: WOXJVJXZDHYTNE-XWACUKOWSA-N
• XLogP: 3.67
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.03
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate?

The IUPAC name of methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate (CID 154959512) is methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate?

The canonical SMILES for methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate is COC(=O)NCC(O)[C@@]1(O)C2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@H](C)C2.

What is the InChIKey of methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate?

The InChIKey is WOXJVJXZDHYTNE-XWACUKOWSA-N. The full InChI is InChI=1S/C26H28ClF3N2O7S/c1-12-5-14-7-16(10-17(12)26(14,36)22(33)11-31-25(35)39-2)40(37,38)21-6-13(3-4-18(21)27)24(34)32-15-8-19(28)23(30)20(29)9-15/h3-4,6,8-9,12,14,16-17,22,33,36H,5,7,10-11H2,1-2H3,(H,31,35)(H,32,34)/t12-,14?,16?,17?,22?,26+/m0/s1.

What are the key properties of methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate?

methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate has a molecular weight of 605.03 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(6S,8R)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 154959512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).