[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

C15H13ClFN3O5S — CID 8942893

IUPAC[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C15H13ClFN3O5S/c1-8(14(21)20-12-3-2-6-19-13(12)16)25-15(22)10-7-9(26(18,23)24)4-5-11(10)17/h2-8H,1H3,(H,20,21)(H2,18,23,24)/t8-/m0/s1
InChIKeyYTKFLJGHZQUJQC-QMMMGPOBSA-N
MW401.80 g/mol
LogP1.71
Rot. Bonds5

About [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8942893) has the molecular formula C15H13ClFN3O5S and a molecular weight of 401.80 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8942893
Molecular FormulaC15H13ClFN3O5S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C15H13ClFN3O5S/c1-8(14(21)20-12-3-2-6-19-13(12)16)25-15(22)10-7-9(26(18,23)24)4-5-11(10)17/h2-8H,1H3,(H,20,21)(H2,18,23,24)/t8-/m0/s1
InChIKeyYTKFLJGHZQUJQC-QMMMGPOBSA-N
XLogP1.71
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 8942893) is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is YTKFLJGHZQUJQC-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13ClFN3O5S/c1-8(14(21)20-12-3-2-6-19-13(12)16)25-15(22)10-7-9(26(18,23)24)4-5-11(10)17/h2-8H,1H3,(H,20,21)(H2,18,23,24)/t8-/m0/s1.
What are the key properties of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 401.80 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 8942893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).