(4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C22H16Cl3NO4S — CID 2667252

IUPAC(4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C22H16Cl3NO4S/c1-2-13-26(20-6-4-3-5-18(20)24)31(28,29)21-14-15(7-12-19(21)25)22(27)30-17-10-8-16(23)9-11-17/h2-12,14H,1,13H2
InChIKeyDIDNNSAXPGVTGI-UHFFFAOYSA-N
MW496.80 g/mol
LogP6.25
Rot. Bonds7

About (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

(4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 2667252) has the molecular formula C22H16Cl3NO4S and a molecular weight of 496.80 g/mol. Its IUPAC name is (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID2667252
Molecular FormulaC22H16Cl3NO4S
Molecular Weight496.80 g/mol
Exact Mass494.99
IUPAC Name(4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C22H16Cl3NO4S/c1-2-13-26(20-6-4-3-5-18(20)24)31(28,29)21-14-15(7-12-19(21)25)22(27)30-17-10-8-16(23)9-11-17/h2-12,14H,1,13H2
InChIKeyDIDNNSAXPGVTGI-UHFFFAOYSA-N
XLogP6.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(4-cyanophenyl)benzamide
CID 26683589
(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
2,5-dichloro-N-(2,5-dichlorophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100507490
4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(2,5-dimethylphenyl)benzamide
CID 2448420
2,5-dichloro-N-(2-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
CID 100507319
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465
2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42970176
[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2617618
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 46810520
[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2416304
[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42964112

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 2667252) is (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Oc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is DIDNNSAXPGVTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3NO4S/c1-2-13-26(20-6-4-3-5-18(20)24)31(28,29)21-14-15(7-12-19(21)25)22(27)30-17-10-8-16(23)9-11-17/h2-12,14H,1,13H2.
What are the key properties of (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
(4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 496.80 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 2667252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).