[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

C22H25ClN2O5S — CID 2599580

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CCCCC1
InChIInChI=1S/C22H25ClN2O5S/c23-19-12-11-17(22(27)30-15-21(26)25-18-9-5-2-6-10-18)13-20(19)31(28,29)24-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-13,18,24H,2,5-6,9-10,14-15H2,(H,25,26)
InChIKeyFZIVZUOUYXNRPB-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.42
Rot. Bonds8

About [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 2599580) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID2599580
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CCCCC1
InChIInChI=1S/C22H25ClN2O5S/c23-19-12-11-17(22(27)30-15-21(26)25-18-9-5-2-6-10-18)13-20(19)31(28,29)24-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-13,18,24H,2,5-6,9-10,14-15H2,(H,25,26)
InChIKeyFZIVZUOUYXNRPB-UHFFFAOYSA-N
XLogP3.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-(2-chlorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2383122
2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 18098555
(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599563
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599452
[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 27908389
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510844
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 4839089
3-(benzylsulfamoyl)-4-chloro-N-cyclohexyl-N-methylbenzamide
CID 25471701
[2-(cyclopropylamino)-2-oxoethyl] 4-[[(3,4-dichlorophenyl)sulfonylamino]methyl]benzoate
CID 4829065

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 2599580) is [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is FZIVZUOUYXNRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-19-12-11-17(22(27)30-15-21(26)25-18-9-5-2-6-10-18)13-20(19)31(28,29)24-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-13,18,24H,2,5-6,9-10,14-15H2,(H,25,26).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 464.97 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 2599580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).