[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

C16H21FN2O5S — CID 8943038

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C16H21FN2O5S/c1-11(15(20)19-8-4-2-3-5-9-19)24-16(21)13-10-12(25(18,22)23)6-7-14(13)17/h6-7,10-11H,2-5,8-9H2,1H3,(H2,18,22,23)/t11-/m0/s1
InChIKeyLCBTYCKZHCMXLB-NSHDSACASA-N
MW372.42 g/mol
LogP1.42
Rot. Bonds4

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8943038) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8943038
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C16H21FN2O5S/c1-11(15(20)19-8-4-2-3-5-9-19)24-16(21)13-10-12(25(18,22)23)6-7-14(13)17/h6-7,10-11H,2-5,8-9H2,1H3,(H2,18,22,23)/t11-/m0/s1
InChIKeyLCBTYCKZHCMXLB-NSHDSACASA-N
XLogP1.42
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate with MolForge

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Related Compounds

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091871
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993943
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8638554
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793116
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55322802
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 11924749
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-aminobenzoate
CID 61322981
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942966
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942932

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 8943038) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)N1CCCCCC1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is LCBTYCKZHCMXLB-NSHDSACASA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-11(15(20)19-8-4-2-3-5-9-19)24-16(21)13-10-12(25(18,22)23)6-7-14(13)17/h6-7,10-11H,2-5,8-9H2,1H3,(H2,18,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 372.42 g/mol, XLogP of 1.42, 4 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] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 8943038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).