N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C21H24BrFN2O4S — CID 43873160

IUPACN-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NC(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H24BrFN2O4S/c1-14(16-4-3-5-17(22)12-16)24-21(26)15-8-10-25(11-9-15)30(27,28)20-13-18(23)6-7-19(20)29-2/h3-7,12-15H,8-11H2,1-2H3,(H,24,26)
InChIKeyGLGVAXGGXJABFK-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.87
Rot. Bonds6

About N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 43873160) has the molecular formula C21H24BrFN2O4S and a molecular weight of 499.40 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID43873160
Molecular FormulaC21H24BrFN2O4S
Molecular Weight499.40 g/mol
Exact Mass498.06
IUPAC NameN-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NC(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H24BrFN2O4S/c1-14(16-4-3-5-17(22)12-16)24-21(26)15-8-10-25(11-9-15)30(27,28)20-13-18(23)6-7-19(20)29-2/h3-7,12-15H,8-11H2,1-2H3,(H,24,26)
InChIKeyGLGVAXGGXJABFK-UHFFFAOYSA-N
XLogP3.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873030
N-[(2S)-butan-2-yl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 41447264
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-[(1S)-1-(3-bromophenyl)ethyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 28551095
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 17018156
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 30401696
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551367
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 133163640
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 17018176
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 43873088
methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 42896915

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 43873160) is N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NC(C)c2cccc(Br)c2)CC1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is GLGVAXGGXJABFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O4S/c1-14(16-4-3-5-17(22)12-16)24-21(26)15-8-10-25(11-9-15)30(27,28)20-13-18(23)6-7-19(20)29-2/h3-7,12-15H,8-11H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 499.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43873160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).