ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate

C28H33ClN2O5S — CID 99942808

IUPACethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C28H33ClN2O5S/c1-3-36-27(33)21-4-9-25(24(29)13-21)30-26(32)17-31(37(2,34)35)23-7-5-22(6-8-23)28-14-18-10-19(15-28)12-20(11-18)16-28/h4-9,13,18-20H,3,10-12,14-17H2,1-2H3,(H,30,32)
InChIKeyVTXJGVGLZRWNFM-UHFFFAOYSA-N
MW545.10 g/mol
LogP5.39
Rot. Bonds8

About ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate

ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate (PubChem CID 99942808) has the molecular formula C28H33ClN2O5S and a molecular weight of 545.10 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate
PubChem CID99942808
Molecular FormulaC28H33ClN2O5S
Molecular Weight545.10 g/mol
Exact Mass544.18
IUPAC Nameethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C28H33ClN2O5S/c1-3-36-27(33)21-4-9-25(24(29)13-21)30-26(32)17-31(37(2,34)35)23-7-5-22(6-8-23)28-14-18-10-19(15-28)12-20(11-18)16-28/h4-9,13,18-20H,3,10-12,14-17H2,1-2H3,(H,30,32)
InChIKeyVTXJGVGLZRWNFM-UHFFFAOYSA-N
XLogP5.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate with MolForge

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Related Compounds

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 43909074
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
CID 2976519
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126415804
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2974731
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 3438302
ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
CID 30304036
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217888
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide
CID 133189369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate (CID 99942808) is ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate?
The InChIKey is VTXJGVGLZRWNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O5S/c1-3-36-27(33)21-4-9-25(24(29)13-21)30-26(32)17-31(37(2,34)35)23-7-5-22(6-8-23)28-14-18-10-19(15-28)12-20(11-18)16-28/h4-9,13,18-20H,3,10-12,14-17H2,1-2H3,(H,30,32).
What are the key properties of ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate?
ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate has a molecular weight of 545.10 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate is sourced from PubChem (CID 99942808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).