2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid

C24H20ClFN2O6S — CID 141013012

IUPAC2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
SMILESC=C(C(=O)O)N(Cc1ccccc1NC(=O)c1ccc(F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H20ClFN2O6S/c1-15(24(30)31)28(35(32,33)19-10-8-18(34-2)9-11-19)14-16-5-3-4-6-22(16)27-23(29)20-12-7-17(26)13-21(20)25/h3-13H,1,14H2,2H3,(H,27,29)(H,30,31)
InChIKeyAEHQKYXZNMXGNV-UHFFFAOYSA-N
MW518.95 g/mol
LogP4.53
Rot. Bonds9

About 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid

2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid (PubChem CID 141013012) has the molecular formula C24H20ClFN2O6S and a molecular weight of 518.95 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
PubChem CID141013012
Molecular FormulaC24H20ClFN2O6S
Molecular Weight518.95 g/mol
Exact Mass518.07
IUPAC Name2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid
SMILESC=C(C(=O)O)N(Cc1ccccc1NC(=O)c1ccc(F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H20ClFN2O6S/c1-15(24(30)31)28(35(32,33)19-10-8-18(34-2)9-11-19)14-16-5-3-4-6-22(16)27-23(29)20-12-7-17(26)13-21(20)25/h3-13H,1,14H2,2H3,(H,27,29)(H,30,31)
InChIKeyAEHQKYXZNMXGNV-UHFFFAOYSA-N
XLogP4.53
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.95
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid?
The IUPAC name of 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid (CID 141013012) is 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid?
The canonical SMILES for 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid is C=C(C(=O)O)N(Cc1ccccc1NC(=O)c1ccc(F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid?
The InChIKey is AEHQKYXZNMXGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O6S/c1-15(24(30)31)28(35(32,33)19-10-8-18(34-2)9-11-19)14-16-5-3-4-6-22(16)27-23(29)20-12-7-17(26)13-21(20)25/h3-13H,1,14H2,2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid?
2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid has a molecular weight of 518.95 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]prop-2-enoic acid is sourced from PubChem (CID 141013012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).