N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide

C20H21BrCl2N2O3S — CID 28551095

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H21BrCl2N2O3S/c1-13(15-3-2-4-16(21)11-15)24-20(26)14-7-9-25(10-8-14)29(27,28)19-12-17(22)5-6-18(19)23/h2-6,11-14H,7-10H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyZXQHDKNPIQRLLO-ZDUSSCGKSA-N
MW520.28 g/mol
LogP5.03
Rot. Bonds5

About N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide

N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 28551095) has the molecular formula C20H21BrCl2N2O3S and a molecular weight of 520.28 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID28551095
Molecular FormulaC20H21BrCl2N2O3S
Molecular Weight520.28 g/mol
Exact Mass517.98
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H21BrCl2N2O3S/c1-13(15-3-2-4-16(21)11-15)24-20(26)14-7-9-25(10-8-14)29(27,28)19-12-17(22)5-6-18(19)23/h2-6,11-14H,7-10H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyZXQHDKNPIQRLLO-ZDUSSCGKSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.28
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873121
1-(benzenesulfonyl)-N-[1-(3-bromophenyl)ethyl]piperidine-4-carboxamide
CID 43872998
N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873160
1-(2,5-dichlorophenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 3157096
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873030
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551537
1-(2,5-dichlorophenyl)sulfonyl-N-[3-(2-methylpropanoylamino)phenyl]piperidine-4-carboxamide
CID 39131366
1-(2,5-dichlorophenyl)sulfonyl-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 78803662
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551597
N-(3-acetamidophenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 26114411
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 30207052
1-(2,5-dichlorophenyl)sulfonyl-N-methyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 43022044

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide (CID 28551095) is N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide is C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cccc(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ZXQHDKNPIQRLLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21BrCl2N2O3S/c1-13(15-3-2-4-16(21)11-15)24-20(26)14-7-9-25(10-8-14)29(27,28)19-12-17(22)5-6-18(19)23/h2-6,11-14H,7-10H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 520.28 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 28551095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).