N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide

C22H26BrClN2O4S — CID 43873121

IUPACN-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C22H26BrClN2O4S/c1-3-30-20-8-7-19(24)14-21(20)31(28,29)26-11-9-16(10-12-26)22(27)25-15(2)17-5-4-6-18(23)13-17/h4-8,13-16H,3,9-12H2,1-2H3,(H,25,27)
InChIKeyHBIODNXXGXAAGQ-UHFFFAOYSA-N
MW529.88 g/mol
LogP4.78
Rot. Bonds7

About N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 43873121) has the molecular formula C22H26BrClN2O4S and a molecular weight of 529.88 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID43873121
Molecular FormulaC22H26BrClN2O4S
Molecular Weight529.88 g/mol
Exact Mass528.05
IUPAC NameN-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C22H26BrClN2O4S/c1-3-30-20-8-7-19(24)14-21(20)31(28,29)26-11-9-16(10-12-26)22(27)25-15(2)17-5-4-6-18(23)13-17/h4-8,13-16H,3,9-12H2,1-2H3,(H,25,27)
InChIKeyHBIODNXXGXAAGQ-UHFFFAOYSA-N
XLogP4.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 28551095
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551537
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 7248375
N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873160
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551652
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873030
1-(benzenesulfonyl)-N-[1-(3-bromophenyl)ethyl]piperidine-4-carboxamide
CID 43872998
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 6492332
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 3161705
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551597
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 125049728
N-butan-2-yl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 113002889

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 43873121) is N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC(C)c2cccc(Br)c2)CC1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is HBIODNXXGXAAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O4S/c1-3-30-20-8-7-19(24)14-21(20)31(28,29)26-11-9-16(10-12-26)22(27)25-15(2)17-5-4-6-18(23)13-17/h4-8,13-16H,3,9-12H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 529.88 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43873121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).