N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C21H25BrN2O3S — CID 27783378

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-15-3-9-20(10-4-15)28(26,27)24-13-11-18(12-14-24)21(25)23-16(2)17-5-7-19(22)8-6-17/h3-10,16,18H,11-14H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyXTWRDOGOYGKTPM-MRXNPFEDSA-N
MW465.41 g/mol
LogP4.04
Rot. Bonds5

About N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 27783378) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID27783378
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-15-3-9-20(10-4-15)28(26,27)24-13-11-18(12-14-24)21(25)23-16(2)17-5-7-19(22)8-6-17/h3-10,16,18H,11-14H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyXTWRDOGOYGKTPM-MRXNPFEDSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 28572355
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 95601230
N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 99131688
N-[1-(4-bromophenyl)ethyl]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873101
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551308
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550998
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
N-[1-(4-chlorophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55336180
1-(2,6-dichlorophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577188
1-(benzenesulfonyl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 26957904
N-[1-(4-cyanophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55582684
1-(benzenesulfonyl)-N-[1-(3-bromophenyl)ethyl]piperidine-4-carboxamide
CID 43872998

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 27783378) is N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is XTWRDOGOYGKTPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-15-3-9-20(10-4-15)28(26,27)24-13-11-18(12-14-24)21(25)23-16(2)17-5-7-19(22)8-6-17/h3-10,16,18H,11-14H2,1-2H3,(H,23,25)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 27783378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).