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

C28H28Cl2N2O5S — CID 2416304

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C28H28Cl2N2O5S/c1-5-16-32(23-13-9-21(29)10-14-23)38(35,36)25-17-19(6-15-24(25)30)27(34)37-18-26(33)31-22-11-7-20(8-12-22)28(2,3)4/h5-15,17H,1,16,18H2,2-4H3,(H,31,33)
InChIKeyQVEOLOCFBMDYNF-UHFFFAOYSA-N
MW575.51 g/mol
LogP6.47
Rot. Bonds9

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

[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 2416304) has the molecular formula C28H28Cl2N2O5S and a molecular weight of 575.51 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID2416304
Molecular FormulaC28H28Cl2N2O5S
Molecular Weight575.51 g/mol
Exact Mass574.11
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C28H28Cl2N2O5S/c1-5-16-32(23-13-9-21(29)10-14-23)38(35,36)25-17-19(6-15-24(25)30)27(34)37-18-26(33)31-22-11-7-20(8-12-22)28(2,3)4/h5-15,17H,1,16,18H2,2-4H3,(H,31,33)
InChIKeyQVEOLOCFBMDYNF-UHFFFAOYSA-N
XLogP6.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42970176
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 46810520
[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2617618
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
N-(4-carbamoylphenyl)-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26253060
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 4262139
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42964112
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2378522

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 2416304) is [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1Cl.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is QVEOLOCFBMDYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O5S/c1-5-16-32(23-13-9-21(29)10-14-23)38(35,36)25-17-19(6-15-24(25)30)27(34)37-18-26(33)31-22-11-7-20(8-12-22)28(2,3)4/h5-15,17H,1,16,18H2,2-4H3,(H,31,33).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 575.51 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 2416304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).