[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate

C17H23ClN2O5S — CID 8884869

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C17H23ClN2O5S/c1-12(16(21)20-9-5-3-4-6-10-20)25-17(22)13-7-8-14(18)15(11-13)26(23,24)19-2/h7-8,11-12,19H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyWEYJZOLCCBYRJS-LBPRGKRZSA-N
MW402.90 g/mol
LogP2.20
Rot. Bonds5

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 8884869) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID8884869
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C17H23ClN2O5S/c1-12(16(21)20-9-5-3-4-6-10-20)25-17(22)13-7-8-14(18)15(11-13)26(23,24)19-2/h7-8,11-12,19H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyWEYJZOLCCBYRJS-LBPRGKRZSA-N
XLogP2.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

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[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
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[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
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CID 98419450
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[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954915
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 8884869) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is WEYJZOLCCBYRJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-12(16(21)20-9-5-3-4-6-10-20)25-17(22)13-7-8-14(18)15(11-13)26(23,24)19-2/h7-8,11-12,19H,3-6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 402.90 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 8884869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).