[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C25H23ClN2O5S — CID 40895172

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C25H23ClN2O5S/c1-3-14-28(20-10-5-4-6-11-20)34(31,32)21-12-13-23(26)22(16-21)25(30)33-17-24(29)27-19-9-7-8-18(2)15-19/h3-13,15-16H,1,14,17H2,2H3,(H,27,29)
InChIKeyBFTKDLYPQUVLNN-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.83
Rot. Bonds9

About [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 40895172) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID40895172
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C25H23ClN2O5S/c1-3-14-28(20-10-5-4-6-11-20)34(31,32)21-12-13-23(26)22(16-21)25(30)33-17-24(29)27-19-9-7-8-18(2)15-19/h3-13,15-16H,1,14,17H2,2H3,(H,27,29)
InChIKeyBFTKDLYPQUVLNN-UHFFFAOYSA-N
XLogP4.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.83
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-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16591299
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
[2-(3-methylanilino)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579741
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326
propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99681175
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 27952865
(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585699
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2466330
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 40895172) is [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is BFTKDLYPQUVLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-3-14-28(20-10-5-4-6-11-20)34(31,32)21-12-13-23(26)22(16-21)25(30)33-17-24(29)27-19-9-7-8-18(2)15-19/h3-13,15-16H,1,14,17H2,2H3,(H,27,29).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 498.99 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 40895172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).