2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide

C35H37ClF2N4O3S — CID 123404415

About 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide

2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide (PubChem CID 123404415) has the molecular formula C35H37ClF2N4O3S and a molecular weight of 667.22 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
• PubChem CID: 123404415
• Molecular Formula: C35H37ClF2N4O3S
• Molecular Weight: 667.22 g/mol
• Exact Mass: 666.22
• IUPAC Name: 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
• SMILES: CC1CNCC(CCc2c(F)cccc2NC(=O)C(N)C(Cc2ccc(F)cc2)c2ccc(Cl)cc2)N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H37ClF2N4O3S/c1-23-21-40-22-28(42(23)46(44,45)29-6-3-2-4-7-29)18-19-30-32(38)8-5-9-33(30)41-35(43)34(39)31(25-12-14-26(36)15-13-25)20-24-10-16-27(37)17-11-24/h2-17,23,28,31,34,40H,18-22,39H2,1H3,(H,41,43)
• InChIKey: IRESCXHHVJPROL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.22
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide?

The IUPAC name of 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide (CID 123404415) is 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide.

What is the SMILES notation for 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide?

The canonical SMILES for 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide is CC1CNCC(CCc2c(F)cccc2NC(=O)C(N)C(Cc2ccc(F)cc2)c2ccc(Cl)cc2)N1S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide?

The InChIKey is IRESCXHHVJPROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF2N4O3S/c1-23-21-40-22-28(42(23)46(44,45)29-6-3-2-4-7-29)18-19-30-32(38)8-5-9-33(30)41-35(43)34(39)31(25-12-14-26(36)15-13-25)20-24-10-16-27(37)17-11-24/h2-17,23,28,31,34,40H,18-22,39H2,1H3,(H,41,43).

What are the key properties of 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide?

2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide has a molecular weight of 667.22 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide is sourced from PubChem (CID 123404415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).