[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

C20H28Cl2N2O5S — CID 4557232

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCC2C)c(Cl)cc1Cl
InChIInChI=1S/C20H28Cl2N2O5S/c1-12(2)10-23-30(27,28)18-8-14(15(21)9-16(18)22)20(26)29-11-19(25)24-17-7-5-4-6-13(17)3/h8-9,12-13,17,23H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyRBFVQSVLBSGQGU-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.78
Rot. Bonds8

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (PubChem CID 4557232) has the molecular formula C20H28Cl2N2O5S and a molecular weight of 479.43 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
PubChem CID4557232
Molecular FormulaC20H28Cl2N2O5S
Molecular Weight479.43 g/mol
Exact Mass478.11
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
SMILESCC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCC2C)c(Cl)cc1Cl
InChIInChI=1S/C20H28Cl2N2O5S/c1-12(2)10-23-30(27,28)18-8-14(15(21)9-16(18)22)20(26)29-11-19(25)24-17-7-5-4-6-13(17)3/h8-9,12-13,17,23H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyRBFVQSVLBSGQGU-UHFFFAOYSA-N
XLogP3.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 6599296
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-(ethylamino)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 2599609
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 26918482
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 5212779
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 3323439
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620409
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
[2-(4-ethylphenyl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 3553574
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (CID 4557232) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCC2C)c(Cl)cc1Cl.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
The InChIKey is RBFVQSVLBSGQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O5S/c1-12(2)10-23-30(27,28)18-8-14(15(21)9-16(18)22)20(26)29-11-19(25)24-17-7-5-4-6-13(17)3/h8-9,12-13,17,23H,4-7,10-11H2,1-3H3,(H,24,25).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate has a molecular weight of 479.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is sourced from PubChem (CID 4557232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).