[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C22H29N5O5S — CID 46425533

IUPAC[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1ccccc1S(=O)(=O)N(C)C1CCCCC1)c1ncccn1
InChIInChI=1S/C22H29N5O5S/c1-26(22-23-13-8-14-24-22)15-21(29)32-16-20(28)25-18-11-6-7-12-19(18)33(30,31)27(2)17-9-4-3-5-10-17/h6-8,11-14,17H,3-5,9-10,15-16H2,1-2H3,(H,25,28)
InChIKeySKLFMEPYXHUTJC-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.05
Rot. Bonds9

About [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 46425533) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID46425533
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1ccccc1S(=O)(=O)N(C)C1CCCCC1)c1ncccn1
InChIInChI=1S/C22H29N5O5S/c1-26(22-23-13-8-14-24-22)15-21(29)32-16-20(28)25-18-11-6-7-12-19(18)33(30,31)27(2)17-9-4-3-5-10-17/h6-8,11-14,17H,3-5,9-10,15-16H2,1-2H3,(H,25,28)
InChIKeySKLFMEPYXHUTJC-UHFFFAOYSA-N
XLogP2.05
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate
CID 55995504
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405367
N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29347081
N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-(2-phenylphenoxy)acetamide
CID 4838958
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 30108251
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519558
N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[cyclopentyl(ethyl)amino]acetamide
CID 112829072
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 16531511
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536343
N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-(3-nitrophenoxy)acetamide
CID 30381217
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602839
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602685

Frequently Asked Questions

What is the IUPAC name of [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 46425533) is [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is CN(CC(=O)OCC(=O)Nc1ccccc1S(=O)(=O)N(C)C1CCCCC1)c1ncccn1.
What is the InChIKey of [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is SKLFMEPYXHUTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-26(22-23-13-8-14-24-22)15-21(29)32-16-20(28)25-18-11-6-7-12-19(18)33(30,31)27(2)17-9-4-3-5-10-17/h6-8,11-14,17H,3-5,9-10,15-16H2,1-2H3,(H,25,28).
What are the key properties of [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 475.57 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 46425533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).