2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid

C27H28BrN3O6S — CID 70292670

IUPAC2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)C1C=CC(C(=O)O)=CN1S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C27H28BrN3O6S/c1-4-30(15-22-14-23(28)11-12-24(22)36-17-20-8-6-5-7-9-20)25-13-10-21(27(32)33)16-31(25)38(34,35)26-18(2)29-37-19(26)3/h5-14,16,25H,4,15,17H2,1-3H3,(H,32,33)
InChIKeyYIEVQJFTDDZXLP-UHFFFAOYSA-N
MW602.51 g/mol
LogP5.01
Rot. Bonds10

About 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid

2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid (PubChem CID 70292670) has the molecular formula C27H28BrN3O6S and a molecular weight of 602.51 g/mol. Its IUPAC name is 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid
PubChem CID70292670
Molecular FormulaC27H28BrN3O6S
Molecular Weight602.51 g/mol
Exact Mass601.09
IUPAC Name2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)C1C=CC(C(=O)O)=CN1S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C27H28BrN3O6S/c1-4-30(15-22-14-23(28)11-12-24(22)36-17-20-8-6-5-7-9-20)25-13-10-21(27(32)33)16-31(25)38(34,35)26-18(2)29-37-19(26)3/h5-14,16,25H,4,15,17H2,1-3H3,(H,32,33)
InChIKeyYIEVQJFTDDZXLP-UHFFFAOYSA-N
XLogP5.01
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide
CID 22105644
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-N-ethyl-1-propyl-2H-pyridin-2-amine
CID 140977221
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid
CID 70157709
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 11926279
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55451941
methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
N-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 15992054
[5-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanol
CID 28825757

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid (CID 70292670) is 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid is CCN(Cc1cc(Br)ccc1OCc1ccccc1)C1C=CC(C(=O)O)=CN1S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid?
The InChIKey is YIEVQJFTDDZXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O6S/c1-4-30(15-22-14-23(28)11-12-24(22)36-17-20-8-6-5-7-9-20)25-13-10-21(27(32)33)16-31(25)38(34,35)26-18(2)29-37-19(26)3/h5-14,16,25H,4,15,17H2,1-3H3,(H,32,33).
What are the key properties of 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid?
2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid has a molecular weight of 602.51 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 70292670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).