N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide

C38H45ClFNO5S — CID 5105763

About N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide

N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide (PubChem CID 5105763) has the molecular formula C38H45ClFNO5S and a molecular weight of 682.30 g/mol. Its IUPAC name is N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide
• PubChem CID: 5105763
• Molecular Formula: C38H45ClFNO5S
• Molecular Weight: 682.30 g/mol
• Exact Mass: 681.27
• IUPAC Name: N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)S(C)(=O)=O)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C38H45ClFNO5S/c1-26-9-8-19-37(2)33(18-20-38(37,44)25-41(47(3,45)46)24-27-10-5-4-6-11-27)30-17-15-28(21-29(42)16-14-26)22-31(30)36(43)23-32-34(39)12-7-13-35(32)40/h4-7,9-13,15,17,22,29,33,42,44H,8,14,16,18-21,23-25H2,1-3H3
• InChIKey: SDGFENNDLIQQEB-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.30
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide?

The IUPAC name of N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide (CID 5105763) is N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide?

The canonical SMILES for N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)S(C)(=O)=O)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.

What is the InChIKey of N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide?

The InChIKey is SDGFENNDLIQQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClFNO5S/c1-26-9-8-19-37(2)33(18-20-38(37,44)25-41(47(3,45)46)24-27-10-5-4-6-11-27)30-17-15-28(21-29(42)16-14-26)22-31(30)36(43)23-32-34(39)12-7-13-35(32)40/h4-7,9-13,15,17,22,29,33,42,44H,8,14,16,18-21,23-25H2,1-3H3.

What are the key properties of N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide?

N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide has a molecular weight of 682.30 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide is sourced from PubChem (CID 5105763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).