[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

C18H19NO7S — CID 7890664

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2OC)cc1
InChIInChI=1S/C18H19NO7S/c1-11(17(20)12-4-6-13(24-2)7-5-12)26-18(21)15-10-14(27(19,22)23)8-9-16(15)25-3/h4-11H,1-3H3,(H2,19,22,23)/t11-/m0/s1
InChIKeyFBPOVIFLEQBXLD-NSHDSACASA-N
MW393.42 g/mol
LogP1.78
Rot. Bonds7

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7890664) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7890664
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2OC)cc1
InChIInChI=1S/C18H19NO7S/c1-11(17(20)12-4-6-13(24-2)7-5-12)26-18(21)15-10-14(27(19,22)23)8-9-16(15)25-3/h4-11H,1-3H3,(H2,19,22,23)/t11-/m0/s1
InChIKeyFBPOVIFLEQBXLD-NSHDSACASA-N
XLogP1.78
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467911
[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518348
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104179
ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16518430
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518322
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985614
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (CID 7890664) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2OC)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is FBPOVIFLEQBXLD-NSHDSACASA-N. The full InChI is InChI=1S/C18H19NO7S/c1-11(17(20)12-4-6-13(24-2)7-5-12)26-18(21)15-10-14(27(19,22)23)8-9-16(15)25-3/h4-11H,1-3H3,(H2,19,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 393.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7890664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).