[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate

C12H15BrN2O5S — CID 8638501

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-3-15-11(16)7(2)20-12(17)9-6-8(21(14,18)19)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,15,16)(H2,14,18,19)/t7-/m0/s1
InChIKeyCBPYCTFCNVWAJW-ZETCQYMHSA-N
MW379.23 g/mol
LogP0.78
Rot. Bonds5

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate (PubChem CID 8638501) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
PubChem CID8638501
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-3-15-11(16)7(2)20-12(17)9-6-8(21(14,18)19)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,15,16)(H2,14,18,19)/t7-/m0/s1
InChIKeyCBPYCTFCNVWAJW-ZETCQYMHSA-N
XLogP0.78
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55423908
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 29459862
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 9412570
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate
CID 55118575
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600741
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985614
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate (CID 8638501) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate is CCNC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The InChIKey is CBPYCTFCNVWAJW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-3-15-11(16)7(2)20-12(17)9-6-8(21(14,18)19)4-5-10(9)13/h4-7H,3H2,1-2H3,(H,15,16)(H2,14,18,19)/t7-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate has a molecular weight of 379.23 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 8638501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).