methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate

C25H25NO5S — CID 160873302

IUPACmethyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO5S/c1-18-8-12-21(13-9-18)26(32(29,30)23-14-10-19(2)11-15-23)17-22(27)16-20-6-4-5-7-24(20)25(28)31-3/h4-15H,16-17H2,1-3H3
InChIKeySMAUNZVSWGNSCI-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.10
Rot. Bonds8

About methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate

methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate (PubChem CID 160873302) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate
PubChem CID160873302
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Namemethyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO5S/c1-18-8-12-21(13-9-18)26(32(29,30)23-14-10-19(2)11-15-23)17-22(27)16-20-6-4-5-7-24(20)25(28)31-3/h4-15H,16-17H2,1-3H3
InChIKeySMAUNZVSWGNSCI-UHFFFAOYSA-N
XLogP4.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-(4-methylphenyl)-N-[2-oxo-3-(2-phenylphenyl)propyl]benzenesulfonamide
CID 161184780
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 1324576
N-(2-ethyl-6-methylphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126124965
methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30172009
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
N-[(2-fluorophenyl)methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 53279394
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51344460
N-[(2-fluorophenyl)methyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 53280530
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 50889911
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 1118203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate?
The IUPAC name of methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate (CID 160873302) is methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate.
What is the SMILES notation for methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate?
The canonical SMILES for methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate is COC(=O)c1ccccc1CC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate?
The InChIKey is SMAUNZVSWGNSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-18-8-12-21(13-9-18)26(32(29,30)23-14-10-19(2)11-15-23)17-22(27)16-20-6-4-5-7-24(20)25(28)31-3/h4-15H,16-17H2,1-3H3.
What are the key properties of methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate?
methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate has a molecular weight of 451.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate is sourced from PubChem (CID 160873302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).