[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C25H26N2O5S — CID 42970514

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)N(C)c3ccccc3)c2)cc1
InChIInChI=1S/C25H26N2O5S/c1-18-13-15-22(16-14-18)27(4)33(30,31)23-12-8-9-20(17-23)25(29)32-19(2)24(28)26(3)21-10-6-5-7-11-21/h5-17,19H,1-4H3
InChIKeyPFJYVRPZELDZLD-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.03
Rot. Bonds7

About [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 42970514) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID42970514
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)N(C)c3ccccc3)c2)cc1
InChIInChI=1S/C25H26N2O5S/c1-18-13-15-22(16-14-18)27(4)33(30,31)23-12-8-9-20(17-23)25(29)32-19(2)24(28)26(3)21-10-6-5-7-11-21/h5-17,19H,1-4H3
InChIKeyPFJYVRPZELDZLD-UHFFFAOYSA-N
XLogP4.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528641
N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]-N-phenylbenzamide
CID 26536520
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 46668615
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 55366889
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604571
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604568
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 42970514) is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)N(C)c3ccccc3)c2)cc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is PFJYVRPZELDZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-18-13-15-22(16-14-18)27(4)33(30,31)23-12-8-9-20(17-23)25(29)32-19(2)24(28)26(3)21-10-6-5-7-11-21/h5-17,19H,1-4H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 466.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42970514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).