ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate

C20H25NO6S2 — CID 15423598

IUPACethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(CNS(C)(=O)=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO6S2/c1-4-27-20(22)17-9-7-16(8-10-17)18(13-21-28(3,23)24)14-29(25,26)19-11-5-15(2)6-12-19/h5-12,18,21H,4,13-14H2,1-3H3
InChIKeyDQVKSDZNDJTUNR-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.28
Rot. Bonds9

About ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate

ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate (PubChem CID 15423598) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate
PubChem CID15423598
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Nameethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(CNS(C)(=O)=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO6S2/c1-4-27-20(22)17-9-7-16(8-10-17)18(13-21-28(3,23)24)14-29(25,26)19-11-5-15(2)6-12-19/h5-12,18,21H,4,13-14H2,1-3H3
InChIKeyDQVKSDZNDJTUNR-UHFFFAOYSA-N
XLogP2.28
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylpropyl]methanesulfonamide
CID 15423595
N-[3-(4-methylphenyl)sulfonyl-2-phenylpropyl]methanesulfonamide
CID 15423591
N-hydroxy-4-[(2R)-1-(4-methylphenyl)sulfonylpentan-2-yl]benzamide
CID 58417597
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate
CID 162413055
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
ethyl 4-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]sulfamoyl]benzoate
CID 51969738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate (CID 15423598) is ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate is CCOC(=O)c1ccc(C(CNS(C)(=O)=O)CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate?
The InChIKey is DQVKSDZNDJTUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-4-27-20(22)17-9-7-16(8-10-17)18(13-21-28(3,23)24)14-29(25,26)19-11-5-15(2)6-12-19/h5-12,18,21H,4,13-14H2,1-3H3.
What are the key properties of ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate?
ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate has a molecular weight of 439.56 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate is sourced from PubChem (CID 15423598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).