[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate

C16H15Cl2N3O5S — CID 2637600

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15Cl2N3O5S/c1-8(26-16(23)12-6-9(17)7-13(18)14(12)19)15(22)21-10-2-4-11(5-3-10)27(20,24)25/h2-8H,19H2,1H3,(H,21,22)(H2,20,24,25)/t8-/m0/s1
InChIKeyKFBBPFPLUVVMNI-QMMMGPOBSA-N
MW432.29 g/mol
LogP2.41
Rot. Bonds5

About [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2637600) has the molecular formula C16H15Cl2N3O5S and a molecular weight of 432.29 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
PubChem CID2637600
Molecular FormulaC16H15Cl2N3O5S
Molecular Weight432.29 g/mol
Exact Mass431.01
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15Cl2N3O5S/c1-8(26-16(23)12-6-9(17)7-13(18)14(12)19)15(22)21-10-2-4-11(5-3-10)27(20,24)25/h2-8H,19H2,1H3,(H,21,22)(H2,20,24,25)/t8-/m0/s1
InChIKeyKFBBPFPLUVVMNI-QMMMGPOBSA-N
XLogP2.41
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864673
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518322
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 16539465
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 46789992
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 25489441
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate (CID 2637600) is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate is C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is KFBBPFPLUVVMNI-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15Cl2N3O5S/c1-8(26-16(23)12-6-9(17)7-13(18)14(12)19)15(22)21-10-2-4-11(5-3-10)27(20,24)25/h2-8H,19H2,1H3,(H,21,22)(H2,20,24,25)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 432.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2637600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).