3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide

C33H42ClFN4O6S — CID 144785848

About 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide

3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide (PubChem CID 144785848) has the molecular formula C33H42ClFN4O6S and a molecular weight of 677.24 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
• PubChem CID: 144785848
• Molecular Formula: C33H42ClFN4O6S
• Molecular Weight: 677.24 g/mol
• Exact Mass: 676.25
• IUPAC Name: 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
• SMILES: COc1ccc(S(=O)(=O)N[C@@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(Cl)cc2)C2CCOCC2)CNCC(C)O)cc1
• InChI: InChI=1S/C33H42ClFN4O6S/c1-22(40)18-36-19-26(39-46(42,43)28-10-8-27(44-2)9-11-28)7-12-29-31(35)20-37-21-32(29)38-33(41)17-30(24-13-15-45-16-14-24)23-3-5-25(34)6-4-23/h3-6,8-11,20-22,24,26,30,36,39-40H,7,12-19H2,1-2H3,(H,38,41)/t22?,26-,30?/m0/s1
• InChIKey: ODUGHDCYSDEHJN-VOHYGNEJSA-N
• XLogP: 4.67
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.24
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide (CID 144785848) is 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide is COc1ccc(S(=O)(=O)N[C@@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(Cl)cc2)C2CCOCC2)CNCC(C)O)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide?

The InChIKey is ODUGHDCYSDEHJN-VOHYGNEJSA-N. The full InChI is InChI=1S/C33H42ClFN4O6S/c1-22(40)18-36-19-26(39-46(42,43)28-10-8-27(44-2)9-11-28)7-12-29-31(35)20-37-21-32(29)38-33(41)17-30(24-13-15-45-16-14-24)23-3-5-25(34)6-4-23/h3-6,8-11,20-22,24,26,30,36,39-40H,7,12-19H2,1-2H3,(H,38,41)/t22?,26-,30?/m0/s1.

What are the key properties of 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide?

3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide has a molecular weight of 677.24 g/mol, XLogP of 4.67, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[5-fluoro-4-[(3S)-4-(2-hydroxypropylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 144785848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).