(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide

C23H28BrClN2O4S — CID 100796094

IUPAC(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cc(Br)cc2CC)C1
InChIInChI=1S/C23H28BrClN2O4S/c1-4-16-12-18(24)11-15(3)22(16)26-23(28)17-7-6-10-27(14-17)32(29,30)21-13-19(25)8-9-20(21)31-5-2/h8-9,11-13,17H,4-7,10,14H2,1-3H3,(H,26,28)/t17-/m1/s1
InChIKeyJEFXAOVMFUWLIQ-QGZVFWFLSA-N
MW543.91 g/mol
LogP5.41
Rot. Bonds7

About (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100796094) has the molecular formula C23H28BrClN2O4S and a molecular weight of 543.91 g/mol. Its IUPAC name is (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100796094
Molecular FormulaC23H28BrClN2O4S
Molecular Weight543.91 g/mol
Exact Mass542.06
IUPAC Name(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cc(Br)cc2CC)C1
InChIInChI=1S/C23H28BrClN2O4S/c1-4-16-12-18(24)11-15(3)22(16)26-23(28)17-7-6-10-27(14-17)32(29,30)21-13-19(25)8-9-20(21)31-5-2/h8-9,11-13,17H,4-7,10,14H2,1-3H3,(H,26,28)/t17-/m1/s1
InChIKeyJEFXAOVMFUWLIQ-QGZVFWFLSA-N
XLogP5.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.91
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133155315
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100796045
(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100801219
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 9003807
N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133155274
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100795949
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550676
(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9003818
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 125047728
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 9003840
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-dimethylphenyl)-N-methylpiperidine-3-carboxamide
CID 133163564
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide
CID 137168988

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 100796094) is (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cc(Br)cc2CC)C1.
What is the InChIKey of (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is JEFXAOVMFUWLIQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28BrClN2O4S/c1-4-16-12-18(24)11-15(3)22(16)26-23(28)17-7-6-10-27(14-17)32(29,30)21-13-19(25)8-9-20(21)31-5-2/h8-9,11-13,17H,4-7,10,14H2,1-3H3,(H,26,28)/t17-/m1/s1.
What are the key properties of (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 543.91 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100796094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).