N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide

C50H53Cl4N5O5S — CID 135623815

About N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide

N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide (PubChem CID 135623815) has the molecular formula C50H53Cl4N5O5S and a molecular weight of 977.88 g/mol. Its IUPAC name is N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide
• PubChem CID: 135623815
• Molecular Formula: C50H53Cl4N5O5S
• Molecular Weight: 977.88 g/mol
• Exact Mass: 975.25
• IUPAC Name: N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide
• SMILES: CCCCCCC(CC)C(Oc1ccc(C)cc1)C(=O)Nc1ccccc1SC1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N/C1=N\c1cc(NC(=O)C(CC)Oc2ccc(C)cc2)ccc1Cl
• InChI: InChI=1S/C50H53Cl4N5O5S/c1-6-9-10-11-14-32(7-2)45(64-36-24-19-31(5)20-25-36)49(61)57-40-15-12-13-16-43(40)65-46-47(58-59(50(46)62)44-38(53)27-33(51)28-39(44)54)56-41-29-34(21-26-37(41)52)55-48(60)42(8-3)63-35-22-17-30(4)18-23-35/h12-13,15-29,32,42,45-46H,6-11,14H2,1-5H3,(H,55,60)(H,56,58)(H,57,61)
• InChIKey: PHMPGEIDHKUFNN-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 121.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.88
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide?

The IUPAC name of N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide (CID 135623815) is N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide.

What is the SMILES notation for N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide?

The canonical SMILES for N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide is CCCCCCC(CC)C(Oc1ccc(C)cc1)C(=O)Nc1ccccc1SC1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N/C1=N\c1cc(NC(=O)C(CC)Oc2ccc(C)cc2)ccc1Cl.

What is the InChIKey of N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide?

The InChIKey is PHMPGEIDHKUFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53Cl4N5O5S/c1-6-9-10-11-14-32(7-2)45(64-36-24-19-31(5)20-25-36)49(61)57-40-15-12-13-16-43(40)65-46-47(58-59(50(46)62)44-38(53)27-33(51)28-39(44)54)56-41-29-34(21-26-37(41)52)55-48(60)42(8-3)63-35-22-17-30(4)18-23-35/h12-13,15-29,32,42,45-46H,6-11,14H2,1-5H3,(H,55,60)(H,56,58)(H,57,61).

What are the key properties of N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide?

N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide has a molecular weight of 977.88 g/mol, XLogP of 13.84, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide is sourced from PubChem (CID 135623815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).