(2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C24H18Cl2F3NO4S — CID 2338783

IUPAC(2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1Cl
InChIInChI=1S/C24H18Cl2F3NO4S/c1-2-12-30(19-8-5-7-18(14-19)24(27,28)29)35(32,33)22-13-16(10-11-21(22)26)23(31)34-15-17-6-3-4-9-20(17)25/h2-11,13-14H,1,12,15H2
InChIKeyNOSRGPITNIKGKL-UHFFFAOYSA-N
MW544.38 g/mol
LogP6.75
Rot. Bonds8

About (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

(2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 2338783) has the molecular formula C24H18Cl2F3NO4S and a molecular weight of 544.38 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID2338783
Molecular FormulaC24H18Cl2F3NO4S
Molecular Weight544.38 g/mol
Exact Mass543.03
IUPAC Name(2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1Cl
InChIInChI=1S/C24H18Cl2F3NO4S/c1-2-12-30(19-8-5-7-18(14-19)24(27,28)29)35(32,33)22-13-16(10-11-21(22)26)23(31)34-15-17-6-3-4-9-20(17)25/h2-11,13-14H,1,12,15H2
InChIKeyNOSRGPITNIKGKL-UHFFFAOYSA-N
XLogP6.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.38
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 2338783) is (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)OCc2ccccc2Cl)ccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is NOSRGPITNIKGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3NO4S/c1-2-12-30(19-8-5-7-18(14-19)24(27,28)29)35(32,33)22-13-16(10-11-21(22)26)23(31)34-15-17-6-3-4-9-20(17)25/h2-11,13-14H,1,12,15H2.
What are the key properties of (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
(2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 544.38 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 2338783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).