[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate

C20H23NO6S — CID 42915712

IUPAC[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-4-13-26-18-11-7-16(8-12-18)20(23)27-14(2)19(22)15-5-9-17(10-6-15)21-28(3,24)25/h5-12,14,21H,4,13H2,1-3H3
InChIKeyDOBMDOFGSYKEPA-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.28
Rot. Bonds9

About [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate

[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate (PubChem CID 42915712) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate
PubChem CID42915712
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-4-13-26-18-11-7-16(8-12-18)20(23)27-14(2)19(22)15-5-9-17(10-6-15)21-28(3,24)25/h5-12,14,21H,4,13H2,1-3H3
InChIKeyDOBMDOFGSYKEPA-UHFFFAOYSA-N
XLogP3.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 18171371
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 39907902
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
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[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-propoxybenzoate
CID 7211739
2-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 64540880
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 46666462
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 31531619
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8582611

Frequently Asked Questions

What is the IUPAC name of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate?
The IUPAC name of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate (CID 42915712) is [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate.
What is the SMILES notation for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate?
The canonical SMILES for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)OC(C)C(=O)c2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate?
The InChIKey is DOBMDOFGSYKEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-4-13-26-18-11-7-16(8-12-18)20(23)27-14(2)19(22)15-5-9-17(10-6-15)21-28(3,24)25/h5-12,14,21H,4,13H2,1-3H3.
What are the key properties of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate?
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate has a molecular weight of 405.47 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate is sourced from PubChem (CID 42915712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).