3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide

C33H40ClF2N3O5S — CID 154927659

About 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide

3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide (PubChem CID 154927659) has the molecular formula C33H40ClF2N3O5S and a molecular weight of 664.22 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide
• PubChem CID: 154927659
• Molecular Formula: C33H40ClF2N3O5S
• Molecular Weight: 664.22 g/mol
• Exact Mass: 663.23
• IUPAC Name: 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide
• SMILES: CN(CCO)C[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOCC1)NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C33H40ClF2N3O5S/c1-39(17-18-40)22-27(38-45(42,43)28-12-9-26(35)10-13-28)11-14-29-31(36)3-2-4-32(29)37-33(41)21-30(24-15-19-44-20-16-24)23-5-7-25(34)8-6-23/h2-10,12-13,24,27,30,38,40H,11,14-22H2,1H3,(H,37,41)/t27-,30?/m0/s1
• InChIKey: FFNAUGOPQGGBGC-CEBUJLNPSA-N
• XLogP: 5.36
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.22
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide (CID 154927659) is 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide is CN(CCO)C[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOCC1)NS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide?

The InChIKey is FFNAUGOPQGGBGC-CEBUJLNPSA-N. The full InChI is InChI=1S/C33H40ClF2N3O5S/c1-39(17-18-40)22-27(38-45(42,43)28-12-9-26(35)10-13-28)11-14-29-31(36)3-2-4-32(29)37-33(41)21-30(24-15-19-44-20-16-24)23-5-7-25(34)8-6-23/h2-10,12-13,24,27,30,38,40H,11,14-22H2,1H3,(H,37,41)/t27-,30?/m0/s1.

What are the key properties of 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide?

3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide has a molecular weight of 664.22 g/mol, XLogP of 5.36, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 154927659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).