1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide

C22H27BrN2O5S — CID 3607128

IUPAC1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC
InChIInChI=1S/C22H27BrN2O5S/c1-29-20-8-3-16(15-21(20)30-2)9-12-24-22(26)17-10-13-25(14-11-17)31(27,28)19-6-4-18(23)5-7-19/h3-8,15,17H,9-14H2,1-2H3,(H,24,26)
InChIKeyWGZVYTVAHVZTOY-UHFFFAOYSA-N
MW511.44 g/mol
LogP3.23
Rot. Bonds8

About 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide

1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 3607128) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID3607128
Molecular FormulaC22H27BrN2O5S
Molecular Weight511.44 g/mol
Exact Mass510.08
IUPAC Name1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC
InChIInChI=1S/C22H27BrN2O5S/c1-29-20-8-3-16(15-21(20)30-2)9-12-24-22(26)17-10-13-25(14-11-17)31(27,28)19-6-4-18(23)5-7-19/h3-8,15,17H,9-14H2,1-2H3,(H,24,26)
InChIKeyWGZVYTVAHVZTOY-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 3195562
1-(diethylsulfamoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 20967816
1-(3,4-dimethoxyphenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 27256239
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
1-(4-bromophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2295277
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 100795875
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46294811
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550998
N-[3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656350
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide (CID 3607128) is 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is WGZVYTVAHVZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-29-20-8-3-16(15-21(20)30-2)9-12-24-22(26)17-10-13-25(14-11-17)31(27,28)19-6-4-18(23)5-7-19/h3-8,15,17H,9-14H2,1-2H3,(H,24,26).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 511.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3607128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).