1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide

C23H29BrN2O4S — CID 28635610

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
SMILESCC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc(OC)cc1
InChIInChI=1S/C23H29BrN2O4S/c1-3-22(18-7-9-21(30-2)10-8-18)25-23(27)19-11-13-26(14-12-19)31(28,29)16-17-5-4-6-20(24)15-17/h4-10,15,19,22H,3,11-14,16H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyYXIHABMGHXLCGZ-QFIPXVFZSA-N
MW509.47 g/mol
LogP4.27
Rot. Bonds8

About 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide (PubChem CID 28635610) has the molecular formula C23H29BrN2O4S and a molecular weight of 509.47 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
PubChem CID28635610
Molecular FormulaC23H29BrN2O4S
Molecular Weight509.47 g/mol
Exact Mass508.10
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
SMILESCC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc(OC)cc1
InChIInChI=1S/C23H29BrN2O4S/c1-3-22(18-7-9-21(30-2)10-8-18)25-23(27)19-11-13-26(14-12-19)31(28,29)16-17-5-4-6-20(24)15-17/h4-10,15,19,22H,3,11-14,16H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyYXIHABMGHXLCGZ-QFIPXVFZSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 54.27
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
N-[1-(4-methoxyphenyl)propyl]-1-sulfamoylpiperidine-4-carboxamide
CID 43072801
1-benzylsulfonyl-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92676349
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperidine-4-carboxamide
CID 100730031
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 94015750
1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylpropyl]piperidine-4-carboxamide
CID 92679179
1-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92675990
N-[1-(4-methoxyphenyl)propyl]-1-methylpiperidine-4-carboxamide
CID 132649950
1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
CID 55876146
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide (CID 28635610) is 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide is CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide?
The InChIKey is YXIHABMGHXLCGZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29BrN2O4S/c1-3-22(18-7-9-21(30-2)10-8-18)25-23(27)19-11-13-26(14-12-19)31(28,29)16-17-5-4-6-20(24)15-17/h4-10,15,19,22H,3,11-14,16H2,1-2H3,(H,25,27)/t22-/m0/s1.
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide has a molecular weight of 509.47 g/mol, XLogP of 4.27, 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-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 28635610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).