(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

C24H31BrN2O4S — CID 100796045

IUPAC(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3CC)C2)cc1C
InChIInChI=1S/C24H31BrN2O4S/c1-5-18-14-20(25)12-17(4)23(18)26-24(28)19-8-7-11-27(15-19)32(29,30)21-9-10-22(31-6-2)16(3)13-21/h9-10,12-14,19H,5-8,11,15H2,1-4H3,(H,26,28)/t19-/m1/s1
InChIKeyOWHAPNSBQIHLNO-LJQANCHMSA-N
MW523.49 g/mol
LogP5.07
Rot. Bonds7

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

(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100796045) has the molecular formula C24H31BrN2O4S and a molecular weight of 523.49 g/mol. Its IUPAC name is (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100796045
Molecular FormulaC24H31BrN2O4S
Molecular Weight523.49 g/mol
Exact Mass522.12
IUPAC Name(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3CC)C2)cc1C
InChIInChI=1S/C24H31BrN2O4S/c1-5-18-14-20(25)12-17(4)23(18)26-24(28)19-8-7-11-27(15-19)32(29,30)21-9-10-22(31-6-2)16(3)13-21/h9-10,12-14,19H,5-8,11,15H2,1-4H3,(H,26,28)/t19-/m1/s1
InChIKeyOWHAPNSBQIHLNO-LJQANCHMSA-N
XLogP5.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100795949
N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133155274
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-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100796094
(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100801219
(3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100796142
(3R)-N-(2-ethyl-6-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126379679
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100795906
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3162885
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155297

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 100796045) is (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3CC)C2)cc1C.
What is the InChIKey of (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is OWHAPNSBQIHLNO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31BrN2O4S/c1-5-18-14-20(25)12-17(4)23(18)26-24(28)19-8-7-11-27(15-19)32(29,30)21-9-10-22(31-6-2)16(3)13-21/h9-10,12-14,19H,5-8,11,15H2,1-4H3,(H,26,28)/t19-/m1/s1.
What are the key properties of (3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 5.07, 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-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100796045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).