[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate

C20H22N2O5S — CID 55523607

IUPAC[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)22-17-10-6-5-9-16(17)20(24)27-13-18(23)21-19(15-11-12-15)14-7-3-2-4-8-14/h2-10,15,19,22H,11-13H2,1H3,(H,21,23)
InChIKeyVXFGGODTXSJQJO-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.48
Rot. Bonds8

About [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate

[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate (PubChem CID 55523607) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
PubChem CID55523607
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)22-17-10-6-5-9-16(17)20(24)27-13-18(23)21-19(15-11-12-15)14-7-3-2-4-8-14/h2-10,15,19,22H,11-13H2,1H3,(H,21,23)
InChIKeyVXFGGODTXSJQJO-UHFFFAOYSA-N
XLogP2.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate with MolForge

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Related Compounds

[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] acetate
CID 30313916
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 18202474
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519219
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247682
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 55523885
[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740464
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740541
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153767
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 43032765
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247709
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(methylamino)benzoate
CID 2542963

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The IUPAC name of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate (CID 55523607) is [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC(c1ccccc1)C1CC1.
What is the InChIKey of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The InChIKey is VXFGGODTXSJQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-28(25,26)22-17-10-6-5-9-16(17)20(24)27-13-18(23)21-19(15-11-12-15)14-7-3-2-4-8-14/h2-10,15,19,22H,11-13H2,1H3,(H,21,23).
What are the key properties of [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate?
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 55523607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).