[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

C18H27BrN2O6S — CID 42971718

IUPAC[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCCOCCCNC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C18H27BrN2O6S/c1-4-26-11-5-10-20-16(22)12-27-18(23)17(13(2)3)21-28(24,25)15-8-6-14(19)7-9-15/h6-9,13,17,21H,4-5,10-12H2,1-3H3,(H,20,22)
InChIKeyGMAPAEFOAUAWDJ-UHFFFAOYSA-N
MW479.39 g/mol
LogP1.84
Rot. Bonds12

About [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 42971718) has the molecular formula C18H27BrN2O6S and a molecular weight of 479.39 g/mol. Its IUPAC name is [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID42971718
Molecular FormulaC18H27BrN2O6S
Molecular Weight479.39 g/mol
Exact Mass478.08
IUPAC Name[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCCOCCCNC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C18H27BrN2O6S/c1-4-26-11-5-10-20-16(22)12-27-18(23)17(13(2)3)21-28(24,25)15-8-6-14(19)7-9-15/h6-9,13,17,21H,4-5,10-12H2,1-3H3,(H,20,22)
InChIKeyGMAPAEFOAUAWDJ-UHFFFAOYSA-N
XLogP1.84
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
CID 16565565
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928067
N-(3-ethoxypropyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 5181222
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
2-[(4-bromophenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 2963977
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 55927172
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (CID 42971718) is [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is CCOCCCNC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is GMAPAEFOAUAWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O6S/c1-4-26-11-5-10-20-16(22)12-27-18(23)17(13(2)3)21-28(24,25)15-8-6-14(19)7-9-15/h6-9,13,17,21H,4-5,10-12H2,1-3H3,(H,20,22).
What are the key properties of [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 479.39 g/mol, XLogP of 1.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 42971718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).