[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate

C14H19ClN2O5S — CID 8884838

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1
InChIInChI=1S/C14H19ClN2O5S/c1-4-7-17-13(18)9(2)22-14(19)10-5-6-11(15)12(8-10)23(20,21)16-3/h5-6,8-9,16H,4,7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyAHQKLKDNBYYWHI-VIFPVBQESA-N
MW362.84 g/mol
LogP1.32
Rot. Bonds7

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 8884838) has the molecular formula C14H19ClN2O5S and a molecular weight of 362.84 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID8884838
Molecular FormulaC14H19ClN2O5S
Molecular Weight362.84 g/mol
Exact Mass362.07
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1
InChIInChI=1S/C14H19ClN2O5S/c1-4-7-17-13(18)9(2)22-14(19)10-5-6-11(15)12(8-10)23(20,21)16-3/h5-6,8-9,16H,4,7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyAHQKLKDNBYYWHI-VIFPVBQESA-N
XLogP1.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 9062209
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884864
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884869
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 46620382
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823745
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2637819
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 8988403
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 9416375
4-chloro-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(methylsulfamoyl)benzamide
CID 8751734

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 8884838) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate is CCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is AHQKLKDNBYYWHI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19ClN2O5S/c1-4-7-17-13(18)9(2)22-14(19)10-5-6-11(15)12(8-10)23(20,21)16-3/h5-6,8-9,16H,4,7H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 362.84 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 8884838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).