methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate

C36H39ClFN5O6S — CID 123684551

About methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate (PubChem CID 123684551) has the molecular formula C36H39ClFN5O6S and a molecular weight of 724.26 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 123684551
• Molecular Formula: C36H39ClFN5O6S
• Molecular Weight: 724.26 g/mol
• Exact Mass: 723.23
• IUPAC Name: methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)c1ccc(OC)nc1
• InChI: InChI=1S/C36H39ClFN5O6S/c1-23-20-39-22-27(43(23)50(46,47)28-8-5-4-6-9-28)17-18-29-30(38)10-7-11-31(29)41-35(44)34(42-36(45)49-3)33(24-12-15-26(37)16-13-24)25-14-19-32(48-2)40-21-25/h4-16,19,21,23,27,33-34,39H,17-18,20,22H2,1-3H3,(H,41,44)(H,42,45)
• InChIKey: IEBIQKBUNSZDQJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.26
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate (CID 123684551) is methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)c1ccc(OC)nc1.

What is the InChIKey of methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is IEBIQKBUNSZDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN5O6S/c1-23-20-39-22-27(43(23)50(46,47)28-8-5-4-6-9-28)17-18-29-30(38)10-7-11-31(29)41-35(44)34(42-36(45)49-3)33(24-12-15-26(37)16-13-24)25-14-19-32(48-2)40-21-25/h4-16,19,21,23,27,33-34,39H,17-18,20,22H2,1-3H3,(H,41,44)(H,42,45).

What are the key properties of methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate?

methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 724.26 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123684551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).