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

C22H27BrN2O5S — CID 28550998

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1OC
InChIInChI=1S/C22H27BrN2O5S/c1-15(16-4-6-18(23)7-5-16)24-22(26)17-10-12-25(13-11-17)31(27,28)19-8-9-20(29-2)21(14-19)30-3/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyMTXDHZJYXSAMJZ-OAHLLOKOSA-N
MW511.44 g/mol
LogP3.74
Rot. Bonds7

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

N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 28550998) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID28550998
Molecular FormulaC22H27BrN2O5S
Molecular Weight511.44 g/mol
Exact Mass510.08
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1OC
InChIInChI=1S/C22H27BrN2O5S/c1-15(16-4-6-18(23)7-5-16)24-22(26)17-10-12-25(13-11-17)31(27,28)19-8-9-20(29-2)21(14-19)30-3/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyMTXDHZJYXSAMJZ-OAHLLOKOSA-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-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551308
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873030
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 27783378
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551314
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551671
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
CID 43873075
N-[1-(4-bromophenyl)ethyl]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873101
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 43873049
N-[1-(4-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163361
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551367
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551663
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 43873109

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 28550998) is N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1OC.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MTXDHZJYXSAMJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-15(16-4-6-18(23)7-5-16)24-22(26)17-10-12-25(13-11-17)31(27,28)19-8-9-20(29-2)21(14-19)30-3/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,26)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[(1R)-1-(4-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-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 28550998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).