methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate

C31H35ClF2N4O5S — CID 123322381

About methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate

methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 123322381) has the molecular formula C31H35ClF2N4O5S and a molecular weight of 649.16 g/mol. Its IUPAC name is methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
• PubChem CID: 123322381
• Molecular Formula: C31H35ClF2N4O5S
• Molecular Weight: 649.16 g/mol
• Exact Mass: 648.20
• IUPAC Name: methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(C)(=O)=O)C(c1cccc(F)c1)c1cccc(Cl)c1
• InChI: InChI=1S/C31H35ClF2N4O5S/c1-19-17-35-18-24(38(19)44(3,41)42)13-14-25-26(34)11-6-12-27(25)36-30(39)29(37-31(40)43-2)28(20-7-4-9-22(32)15-20)21-8-5-10-23(33)16-21/h4-12,15-16,19,24,28-29,35H,13-14,17-18H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: KZTQZNLBIFRGMV-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.16
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate (CID 123322381) is methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(C)(=O)=O)C(c1cccc(F)c1)c1cccc(Cl)c1.

What is the InChIKey of methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate?

The InChIKey is KZTQZNLBIFRGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N4O5S/c1-19-17-35-18-24(38(19)44(3,41)42)13-14-25-26(34)11-6-12-27(25)36-30(39)29(37-31(40)43-2)28(20-7-4-9-22(32)15-20)21-8-5-10-23(33)16-21/h4-12,15-16,19,24,28-29,35H,13-14,17-18H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate?

methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 649.16 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(3-chlorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(3-fluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123322381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).