1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide

C23H22BrClN2O6S — CID 154928278

IUPAC1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCCN1CCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C23H22BrClN2O6S/c1-34(30,31)26-23(29)18-6-3-9-27(18)10-11-32-20-12-14(24)7-8-16(20)21-13-19(28)15-4-2-5-17(25)22(15)33-21/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,26,29)
InChIKeyGGSOJLFYDIBHQL-UHFFFAOYSA-N
MW569.86 g/mol
LogP3.79
Rot. Bonds7

About 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide

1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 154928278) has the molecular formula C23H22BrClN2O6S and a molecular weight of 569.86 g/mol. Its IUPAC name is 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID154928278
Molecular FormulaC23H22BrClN2O6S
Molecular Weight569.86 g/mol
Exact Mass568.01
IUPAC Name1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCCN1CCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C23H22BrClN2O6S/c1-34(30,31)26-23(29)18-6-3-9-27(18)10-11-32-20-12-14(24)7-8-16(20)21-13-19(28)15-4-2-5-17(25)22(15)33-21/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,26,29)
InChIKeyGGSOJLFYDIBHQL-UHFFFAOYSA-N
XLogP3.79
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide
CID 154928263
(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 146460285
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
CID 151521382
3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
CID 146459984
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide (CID 154928278) is 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)NC(=O)C1CCCN1CCOc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is GGSOJLFYDIBHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O6S/c1-34(30,31)26-23(29)18-6-3-9-27(18)10-11-32-20-12-14(24)7-8-16(20)21-13-19(28)15-4-2-5-17(25)22(15)33-21/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,26,29).
What are the key properties of 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 569.86 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 154928278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).