ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate

C26H33ClN2O5S — CID 21373370

IUPACethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C26H33ClN2O5S/c1-5-34-26(31)22-10-12-28(13-11-22)24(30)17-29(16-21-6-8-23(27)9-7-21)35(32,33)25-19(3)14-18(2)15-20(25)4/h6-9,14-15,22H,5,10-13,16-17H2,1-4H3
InChIKeyWMLNFALKASKXAG-UHFFFAOYSA-N
MW521.08 g/mol
LogP4.26
Rot. Bonds8

About ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate (PubChem CID 21373370) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
PubChem CID21373370
Molecular FormulaC26H33ClN2O5S
Molecular Weight521.08 g/mol
Exact Mass520.18
IUPAC Nameethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C26H33ClN2O5S/c1-5-34-26(31)22-10-12-28(13-11-22)24(30)17-29(16-21-6-8-23(27)9-7-21)35(32,33)25-19(3)14-18(2)15-20(25)4/h6-9,14-15,22H,5,10-13,16-17H2,1-4H3
InChIKeyWMLNFALKASKXAG-UHFFFAOYSA-N
XLogP4.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
CID 2967331
ethyl 1-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 2197064
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373380
ethyl 1-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 126032460
N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373537
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 3638449
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-cyclopentylacetamide
CID 5177354
ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate
CID 2950441
ethyl 1-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076440
N-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126010590
ethyl 1-[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]piperidine-4-carboxylate
CID 2973500

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate (CID 21373370) is ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is WMLNFALKASKXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O5S/c1-5-34-26(31)22-10-12-28(13-11-22)24(30)17-29(16-21-6-8-23(27)9-7-21)35(32,33)25-19(3)14-18(2)15-20(25)4/h6-9,14-15,22H,5,10-13,16-17H2,1-4H3.
What are the key properties of ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 521.08 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 21373370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).