methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate

C36H44ClFN4O6S — CID 123981162

About methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 123981162) has the molecular formula C36H44ClFN4O6S and a molecular weight of 715.29 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 123981162
• Molecular Formula: C36H44ClFN4O6S
• Molecular Weight: 715.29 g/mol
• Exact Mass: 714.27
• IUPAC Name: methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)C1CCOC(C)(C)C1
• InChI: InChI=1S/C36H44ClFN4O6S/c1-36(2)22-25(18-21-48-36)32(24-12-14-26(37)15-13-24)33(41-35(44)47-3)34(43)40-31-11-7-10-30(38)29(31)17-16-27-23-39-19-20-42(27)49(45,46)28-8-5-4-6-9-28/h4-15,25,27,32-33,39H,16-23H2,1-3H3,(H,40,43)(H,41,44)
• InChIKey: GFUAMFMCIXGDKJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.29
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate (CID 123981162) is methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)C1CCOC(C)(C)C1.

What is the InChIKey of methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is GFUAMFMCIXGDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN4O6S/c1-36(2)22-25(18-21-48-36)32(24-12-14-26(37)15-13-24)33(41-35(44)47-3)34(43)40-31-11-7-10-30(38)29(31)17-16-27-23-39-19-20-42(27)49(45,46)28-8-5-4-6-9-28/h4-15,25,27,32-33,39H,16-23H2,1-3H3,(H,40,43)(H,41,44).

What are the key properties of methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate?

methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 715.29 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123981162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).