N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide

C18H18BrCl2N3O3S — CID 146416069

IUPACN-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc(Br)cn1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C18H18BrCl2N3O3S/c19-13-1-2-16(22-10-13)11-23-18(25)12-3-5-24(6-4-12)28(26,27)17-8-14(20)7-15(21)9-17/h1-2,7-10,12H,3-6,11H2,(H,23,25)
InChIKeyBGGGYEUQZOKDCQ-UHFFFAOYSA-N
MW507.24 g/mol
LogP3.87
Rot. Bonds5

About N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide

N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 146416069) has the molecular formula C18H18BrCl2N3O3S and a molecular weight of 507.24 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID146416069
Molecular FormulaC18H18BrCl2N3O3S
Molecular Weight507.24 g/mol
Exact Mass504.96
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc(Br)cn1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C18H18BrCl2N3O3S/c19-13-1-2-16(22-10-13)11-23-18(25)12-3-5-24(6-4-12)28(26,27)17-8-14(20)7-15(21)9-17/h1-2,7-10,12H,3-6,11H2,(H,23,25)
InChIKeyBGGGYEUQZOKDCQ-UHFFFAOYSA-N
XLogP3.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
CID 20973380
1-(4-bromophenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1276465
1-(3,4-difluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 35747322
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
N-(5-bromo-2-pyridinyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55363461
1-naphthalen-2-ylsulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 2985293
1-(3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 113004473
1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100799006
N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55802223
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408
1-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 2668514
1-[(2-chloro-4-pyridinyl)sulfonyl]-N-ethylpiperidine-4-carboxamide
CID 61045541

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide (CID 146416069) is N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCc1ccc(Br)cn1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is BGGGYEUQZOKDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrCl2N3O3S/c19-13-1-2-16(22-10-13)11-23-18(25)12-3-5-24(6-4-12)28(26,27)17-8-14(20)7-15(21)9-17/h1-2,7-10,12H,3-6,11H2,(H,23,25).
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 507.24 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 146416069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).