1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

C22H27BrN2O4S — CID 28632134

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-29-21-8-4-17(5-9-21)10-13-24-22(26)19-11-14-25(15-12-19)30(27,28)16-18-2-6-20(23)7-3-18/h2-9,19H,10-16H2,1H3,(H,24,26)
InChIKeyHVMMGDJBSCGGSX-UHFFFAOYSA-N
MW495.44 g/mol
LogP3.36
Rot. Bonds8

About 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 28632134) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID28632134
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-29-21-8-4-17(5-9-21)10-13-24-22(26)19-11-14-25(15-12-19)30(27,28)16-18-2-6-20(23)7-3-18/h2-9,19H,10-16H2,1H3,(H,24,26)
InChIKeyHVMMGDJBSCGGSX-UHFFFAOYSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92672014
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 43908976
N-[2-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99959532
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128
N-[2-(4-methoxyphenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713699
N-[3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656350
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283991

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide (CID 28632134) is 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is HVMMGDJBSCGGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-29-21-8-4-17(5-9-21)10-13-24-22(26)19-11-14-25(15-12-19)30(27,28)16-18-2-6-20(23)7-3-18/h2-9,19H,10-16H2,1H3,(H,24,26).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 495.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 28632134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).