6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide

C25H28BrN3O4S — CID 22105639

IUPAC6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
SMILESCCCS(=O)(=O)NC(=O)c1ccc(N(CC)Cc2cc(Br)ccc2OCc2ccccc2)nc1
InChIInChI=1S/C25H28BrN3O4S/c1-3-14-34(31,32)28-25(30)20-10-13-24(27-16-20)29(4-2)17-21-15-22(26)11-12-23(21)33-18-19-8-6-5-7-9-19/h5-13,15-16H,3-4,14,17-18H2,1-2H3,(H,28,30)
InChIKeyZIQMCMZDNQMDCT-UHFFFAOYSA-N
MW546.49 g/mol
LogP4.92
Rot. Bonds11

About 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide

6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide (PubChem CID 22105639) has the molecular formula C25H28BrN3O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
PubChem CID22105639
Molecular FormulaC25H28BrN3O4S
Molecular Weight546.49 g/mol
Exact Mass545.10
IUPAC Name6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
SMILESCCCS(=O)(=O)NC(=O)c1ccc(N(CC)Cc2cc(Br)ccc2OCc2ccccc2)nc1
InChIInChI=1S/C25H28BrN3O4S/c1-3-14-34(31,32)28-25(30)20-10-13-24(27-16-20)29(4-2)17-21-15-22(26)11-12-23(21)33-18-19-8-6-5-7-9-19/h5-13,15-16H,3-4,14,17-18H2,1-2H3,(H,28,30)
InChIKeyZIQMCMZDNQMDCT-UHFFFAOYSA-N
XLogP4.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide
CID 22105644
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
CID 22105645
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid
CID 22105580
methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 11728230
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
N-(2-ethoxyethylsulfonyl)-6-(phenylmethoxymethyl)pyridine-3-carboxamide
CID 67866392
6-(ethoxymethyl)-N-(2-phenylmethoxyethylsulfonyl)pyridine-3-carboxamide
CID 67867100
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
6-[benzyl(ethyl)amino]-N-butan-2-ylpyridine-3-carboxamide
CID 109152040
6-[(5-bromo-2-propoxyphenyl)methyl-ethylamino]pyridazine-3-carboxylic acid
CID 22622530

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide?
The IUPAC name of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide (CID 22105639) is 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide is CCCS(=O)(=O)NC(=O)c1ccc(N(CC)Cc2cc(Br)ccc2OCc2ccccc2)nc1.
What is the InChIKey of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide?
The InChIKey is ZIQMCMZDNQMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O4S/c1-3-14-34(31,32)28-25(30)20-10-13-24(27-16-20)29(4-2)17-21-15-22(26)11-12-23(21)33-18-19-8-6-5-7-9-19/h5-13,15-16H,3-4,14,17-18H2,1-2H3,(H,28,30).
What are the key properties of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide?
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide has a molecular weight of 546.49 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 22105639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).