[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate

C15H20ClN3O6S — CID 2637819

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1Cl
InChIInChI=1S/C15H20ClN3O6S/c1-4-19(5-2)26(23,24)12-8-10(6-7-11(12)16)14(21)25-9(3)13(20)18-15(17)22/h6-9H,4-5H2,1-3H3,(H3,17,18,20,22)/t9-/m0/s1
InChIKeyYNSJUYIWGORUOD-VIFPVBQESA-N
MW405.86 g/mol
LogP1.11
Rot. Bonds7

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 2637819) has the molecular formula C15H20ClN3O6S and a molecular weight of 405.86 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID2637819
Molecular FormulaC15H20ClN3O6S
Molecular Weight405.86 g/mol
Exact Mass405.08
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1Cl
InChIInChI=1S/C15H20ClN3O6S/c1-4-19(5-2)26(23,24)12-8-10(6-7-11(12)16)14(21)25-9(3)13(20)18-15(17)22/h6-9H,4-5H2,1-3H3,(H3,17,18,20,22)/t9-/m0/s1
InChIKeyYNSJUYIWGORUOD-VIFPVBQESA-N
XLogP1.11
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 46620382
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4542283
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510482
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 46791176
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16521881
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46684950

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 2637819) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1Cl.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is YNSJUYIWGORUOD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20ClN3O6S/c1-4-19(5-2)26(23,24)12-8-10(6-7-11(12)16)14(21)25-9(3)13(20)18-15(17)22/h6-9H,4-5H2,1-3H3,(H3,17,18,20,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 405.86 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2637819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).