1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

C22H27BrN2O4S — CID 92672014

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-29-21-7-5-17(6-8-21)9-12-24-22(26)19-10-13-25(14-11-19)30(27,28)16-18-3-2-4-20(23)15-18/h2-8,15,19H,9-14,16H2,1H3,(H,24,26)
InChIKeyWOJUUOIWRCXRQQ-UHFFFAOYSA-N
MW495.44 g/mol
LogP3.36
Rot. Bonds8

About 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 92672014) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID92672014
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-29-21-7-5-17(6-8-21)9-12-24-22(26)19-10-13-25(14-11-19)30(27,28)16-18-3-2-4-20(23)15-18/h2-8,15,19H,9-14,16H2,1H3,(H,24,26)
InChIKeyWOJUUOIWRCXRQQ-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-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 28635610
N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99952674
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53284036
1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28565911
1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 28633746
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide (CID 92672014) is 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is WOJUUOIWRCXRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-29-21-7-5-17(6-8-21)9-12-24-22(26)19-10-13-25(14-11-19)30(27,28)16-18-3-2-4-20(23)15-18/h2-8,15,19H,9-14,16H2,1H3,(H,24,26).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide?
1-[(3-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-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 92672014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).