N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate

C35H37F3N4O5S — CID 144781481

About N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate

N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate (PubChem CID 144781481) has the molecular formula C35H37F3N4O5S and a molecular weight of 682.77 g/mol. Its IUPAC name is N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate.

Molecular Properties

• Compound Name: N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate
• PubChem CID: 144781481
• Molecular Formula: C35H37F3N4O5S
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.24
• IUPAC Name: N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate
• SMILES: COC(N)=O.O=C(CC(c1cccc(F)c1)c1cccc(F)c1)Nc1cccc(F)c1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H32F3N3O3S.C2H5NO2/c34-25-9-4-7-23(19-25)30(24-8-5-10-26(35)20-24)21-33(40)38-32-14-6-13-31(36)29(32)16-15-27-22-37-17-18-39(27)43(41,42)28-11-2-1-3-12-28;1-5-2(3)4/h1-14,19-20,27,30,37H,15-18,21-22H2,(H,38,40);1H3,(H2,3,4)/t27-;/m0./s1
• InChIKey: KLZCXYAMZSNNOG-YCBFMBTMSA-N
• XLogP: 5.57
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate?

The IUPAC name of N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate (CID 144781481) is N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate.

What is the SMILES notation for N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate?

The canonical SMILES for N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate is COC(N)=O.O=C(CC(c1cccc(F)c1)c1cccc(F)c1)Nc1cccc(F)c1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate?

The InChIKey is KLZCXYAMZSNNOG-YCBFMBTMSA-N. The full InChI is InChI=1S/C33H32F3N3O3S.C2H5NO2/c34-25-9-4-7-23(19-25)30(24-8-5-10-26(35)20-24)21-33(40)38-32-14-6-13-31(36)29(32)16-15-27-22-37-17-18-39(27)43(41,42)28-11-2-1-3-12-28;1-5-2(3)4/h1-14,19-20,27,30,37H,15-18,21-22H2,(H,38,40);1H3,(H2,3,4)/t27-;/m0./s1.

What are the key properties of N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate?

N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate has a molecular weight of 682.77 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate is sourced from PubChem (CID 144781481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).