ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate

C23H26BrClN2O5S — CID 2950441

IUPACethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H26BrClN2O5S/c1-2-32-23(29)17-11-13-26(14-12-17)22(28)16-27(15-18-5-3-4-6-21(18)25)33(30,31)20-9-7-19(24)8-10-20/h3-10,17H,2,11-16H2,1H3
InChIKeyOWEUEUOVOYIAMO-UHFFFAOYSA-N
MW557.89 g/mol
LogP4.10
Rot. Bonds8

About ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate (PubChem CID 2950441) has the molecular formula C23H26BrClN2O5S and a molecular weight of 557.89 g/mol. Its IUPAC name is ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate
PubChem CID2950441
Molecular FormulaC23H26BrClN2O5S
Molecular Weight557.89 g/mol
Exact Mass556.04
IUPAC Nameethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H26BrClN2O5S/c1-2-32-23(29)17-11-13-26(14-12-17)22(28)16-27(15-18-5-3-4-6-21(18)25)33(30,31)20-9-7-19(24)8-10-20/h3-10,17H,2,11-16H2,1H3
InChIKeyOWEUEUOVOYIAMO-UHFFFAOYSA-N
XLogP4.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 126199833
4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 126204424
N-[(2-chlorophenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934324
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 23735038
4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 100794643
ethyl 1-[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]piperidine-4-carboxylate
CID 2973500
ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
CID 2967331
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 21373024
ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 21373370
ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate
CID 30130897
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate (CID 2950441) is ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate?
The InChIKey is OWEUEUOVOYIAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN2O5S/c1-2-32-23(29)17-11-13-26(14-12-17)22(28)16-27(15-18-5-3-4-6-21(18)25)33(30,31)20-9-7-19(24)8-10-20/h3-10,17H,2,11-16H2,1H3.
What are the key properties of ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate has a molecular weight of 557.89 g/mol, XLogP of 4.10, 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-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2950441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).