(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H25BrN2O4S — CID 100795906

IUPAC(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-14-11-17(22)12-15(2)20(14)23-21(25)16-5-4-10-24(13-16)29(26,27)19-8-6-18(28-3)7-9-19/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyKUZALBIUNNPTBM-MRXNPFEDSA-N
MW481.41 g/mol
LogP4.11
Rot. Bonds5

About (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100795906) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100795906
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-14-11-17(22)12-15(2)20(14)23-21(25)16-5-4-10-24(13-16)29(26,27)19-8-6-18(28-3)7-9-19/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyKUZALBIUNNPTBM-MRXNPFEDSA-N
XLogP4.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55906809
(3S)-N-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302135
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100795949
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100801219
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 4038087
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 100800715
N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133155274
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 40726995
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 26687885

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 100795906) is (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)cc1.
What is the InChIKey of (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KUZALBIUNNPTBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-14-11-17(22)12-15(2)20(14)23-21(25)16-5-4-10-24(13-16)29(26,27)19-8-6-18(28-3)7-9-19/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 481.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100795906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).