[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate

C14H17ClN2O4S — CID 2510116

IUPAC[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C#N)c1
InChIInChI=1S/C14H17ClN2O4S/c1-4-17(5-2)22(19,20)11-6-7-13(15)12(8-11)14(18)21-10(3)9-16/h6-8,10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyIPMDNYMHVMWDDW-JTQLQIEISA-N
MW344.82 g/mol
LogP2.44
Rot. Bonds6

About [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate

[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 2510116) has the molecular formula C14H17ClN2O4S and a molecular weight of 344.82 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID2510116
Molecular FormulaC14H17ClN2O4S
Molecular Weight344.82 g/mol
Exact Mass344.06
IUPAC Name[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C#N)c1
InChIInChI=1S/C14H17ClN2O4S/c1-4-17(5-2)22(19,20)11-6-7-13(15)12(8-11)14(18)21-10(3)9-16/h6-8,10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyIPMDNYMHVMWDDW-JTQLQIEISA-N
XLogP2.44
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792457
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
1-phenylethyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521782
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4542283
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521809
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
phenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2668421
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 6915026
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 46629476

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate (CID 2510116) is [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C#N)c1.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is IPMDNYMHVMWDDW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2O4S/c1-4-17(5-2)22(19,20)11-6-7-13(15)12(8-11)14(18)21-10(3)9-16/h6-8,10H,4-5H2,1-3H3/t10-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 344.82 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2510116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).