N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide

C33H42F2N2O5S — CID 21086343

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide (PubChem CID 21086343) has the molecular formula C33H42F2N2O5S and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide
• PubChem CID: 21086343
• Molecular Formula: C33H42F2N2O5S
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.28
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide
• SMILES: CCCC(CCC)CS(=O)(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C33H42F2N2O5S/c1-4-8-23(9-5-2)22-43(40,41)30-13-7-11-26(18-30)33(39)37-31(17-25-14-27(34)19-28(35)15-25)32(38)21-36-20-24-10-6-12-29(16-24)42-3/h6-7,10-16,18-19,23,31-32,36,38H,4-5,8-9,17,20-22H2,1-3H3,(H,37,39)
• InChIKey: JFUCJTYWYCCLMR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide (CID 21086343) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide is CCCC(CCC)CS(=O)(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(OC)c2)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide?

The InChIKey is JFUCJTYWYCCLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N2O5S/c1-4-8-23(9-5-2)22-43(40,41)30-13-7-11-26(18-30)33(39)37-31(17-25-14-27(34)19-28(35)15-25)32(38)21-36-20-24-10-6-12-29(16-24)42-3/h6-7,10-16,18-19,23,31-32,36,38H,4-5,8-9,17,20-22H2,1-3H3,(H,37,39).

What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide?

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide has a molecular weight of 616.77 g/mol, XLogP of 5.46, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide is sourced from PubChem (CID 21086343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).