N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide

C22H27BrN2O5S — CID 43873030

IUPACN-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3cccc(Br)c3)CC2)cc1OC
InChIInChI=1S/C22H27BrN2O5S/c1-15(17-5-4-6-18(23)13-17)24-22(26)16-9-11-25(12-10-16)31(27,28)19-7-8-20(29-2)21(14-19)30-3/h4-8,13-16H,9-12H2,1-3H3,(H,24,26)
InChIKeyPHJSNPPVJGETFK-UHFFFAOYSA-N
MW511.44 g/mol
LogP3.74
Rot. Bonds7

About N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 43873030) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID43873030
Molecular FormulaC22H27BrN2O5S
Molecular Weight511.44 g/mol
Exact Mass510.08
IUPAC NameN-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3cccc(Br)c3)CC2)cc1OC
InChIInChI=1S/C22H27BrN2O5S/c1-15(17-5-4-6-18(23)13-17)24-22(26)16-9-11-25(12-10-16)31(27,28)19-7-8-20(29-2)21(14-19)30-3/h4-8,13-16H,9-12H2,1-3H3,(H,24,26)
InChIKeyPHJSNPPVJGETFK-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550998
1-(benzenesulfonyl)-N-[1-(3-bromophenyl)ethyl]piperidine-4-carboxamide
CID 43872998
N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873160
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551308
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551671
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 43873049
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551314
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 28551095
N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873121
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551367
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376283
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
CID 43873075

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 43873030) is N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3cccc(Br)c3)CC2)cc1OC.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is PHJSNPPVJGETFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-15(17-5-4-6-18(23)13-17)24-22(26)16-9-11-25(12-10-16)31(27,28)19-7-8-20(29-2)21(14-19)30-3/h4-8,13-16H,9-12H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 511.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43873030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).