N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C22H26BrClN2O4S — CID 133155274

IUPACN-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1cc(Br)cc(C)c1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C22H26BrClN2O4S/c1-4-15-11-17(23)10-14(2)21(15)25-22(27)16-6-5-9-26(13-16)31(28,29)18-7-8-20(30-3)19(24)12-18/h7-8,10-12,16H,4-6,9,13H2,1-3H3,(H,25,27)
InChIKeyKDLVYMYUTLDCFG-UHFFFAOYSA-N
MW529.88 g/mol
LogP5.02
Rot. Bonds6

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

N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133155274) has the molecular formula C22H26BrClN2O4S and a molecular weight of 529.88 g/mol. Its IUPAC name is N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133155274
Molecular FormulaC22H26BrClN2O4S
Molecular Weight529.88 g/mol
Exact Mass528.05
IUPAC NameN-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1cc(Br)cc(C)c1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C22H26BrClN2O4S/c1-4-15-11-17(23)10-14(2)21(15)25-22(27)16-6-5-9-26(13-16)31(28,29)18-7-8-20(30-3)19(24)12-18/h7-8,10-12,16H,4-6,9,13H2,1-3H3,(H,25,27)
InChIKeyKDLVYMYUTLDCFG-UHFFFAOYSA-N
XLogP5.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.88
LogP ≤ 55.02
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
(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-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100796045
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 3902982
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)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3R)-N-(2-ethyl-6-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126379679
(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100795906

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 133155274) is N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is CCc1cc(Br)cc(C)c1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1.
What is the InChIKey of N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KDLVYMYUTLDCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O4S/c1-4-15-11-17(23)10-14(2)21(15)25-22(27)16-6-5-9-26(13-16)31(28,29)18-7-8-20(30-3)19(24)12-18/h7-8,10-12,16H,4-6,9,13H2,1-3H3,(H,25,27).
What are the key properties of N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 529.88 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133155274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).