(3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide

C24H31BrN2O5S — CID 100796142

IUPAC(3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C24H31BrN2O5S/c1-5-16-12-19(25)13-17(6-2)23(16)26-24(28)18-8-7-11-27(15-18)33(29,30)20-9-10-21(31-3)22(14-20)32-4/h9-10,12-14,18H,5-8,11,15H2,1-4H3,(H,26,28)/t18-/m1/s1
InChIKeyLGWWLXQQQKXFBD-GOSISDBHSA-N
MW539.49 g/mol
LogP4.63
Rot. Bonds8

About (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100796142) has the molecular formula C24H31BrN2O5S and a molecular weight of 539.49 g/mol. Its IUPAC name is (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100796142
Molecular FormulaC24H31BrN2O5S
Molecular Weight539.49 g/mol
Exact Mass538.11
IUPAC Name(3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C24H31BrN2O5S/c1-5-16-12-19(25)13-17(6-2)23(16)26-24(28)18-8-7-11-27(15-18)33(29,30)20-9-10-21(31-3)22(14-20)32-4/h9-10,12-14,18H,5-8,11,15H2,1-4H3,(H,26,28)/t18-/m1/s1
InChIKeyLGWWLXQQQKXFBD-GOSISDBHSA-N
XLogP4.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 40975789
(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
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100796045
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 4038087
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
1-(4-bromophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 4045668
(3R)-N-(2-ethyl-6-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126379679
(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100801219
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 100796142) is (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is CCc1cc(Br)cc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LGWWLXQQQKXFBD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31BrN2O5S/c1-5-16-12-19(25)13-17(6-2)23(16)26-24(28)18-8-7-11-27(15-18)33(29,30)20-9-10-21(31-3)22(14-20)32-4/h9-10,12-14,18H,5-8,11,15H2,1-4H3,(H,26,28)/t18-/m1/s1.
What are the key properties of (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100796142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).