[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

C18H19ClN2O5S — CID 7993767

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-3-12-4-6-13(7-5-12)21-17(22)11(2)26-18(23)15-10-14(27(20,24)25)8-9-16(15)19/h4-11H,3H2,1-2H3,(H,21,22)(H2,20,24,25)/t11-/m0/s1
InChIKeyOGSOFNHWBJBIPH-NSHDSACASA-N
MW410.88 g/mol
LogP2.73
Rot. Bonds6

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7993767) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7993767
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-3-12-4-6-13(7-5-12)21-17(22)11(2)26-18(23)15-10-14(27(20,24)25)8-9-16(15)19/h4-11H,3H2,1-2H3,(H,21,22)(H2,20,24,25)/t11-/m0/s1
InChIKeyOGSOFNHWBJBIPH-NSHDSACASA-N
XLogP2.73
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2363106
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 25489441
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 2637600
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864673
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 29459862

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 7993767) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is OGSOFNHWBJBIPH-NSHDSACASA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-3-12-4-6-13(7-5-12)21-17(22)11(2)26-18(23)15-10-14(27(20,24)25)8-9-16(15)19/h4-11H,3H2,1-2H3,(H,21,22)(H2,20,24,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 410.88 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7993767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).