(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide

C24H23ClN2O7S — CID 146460285

IUPAC(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)c(OCC(=O)N2CCC[C@H]2C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C24H23ClN2O7S/c1-14-8-9-16(21-12-19(28)15-5-3-6-17(25)23(15)34-21)20(11-14)33-13-22(29)27-10-4-7-18(27)24(30)26-35(2,31)32/h3,5-6,8-9,11-12,18H,4,7,10,13H2,1-2H3,(H,26,30)/t18-/m0/s1
InChIKeyXXIDQGOBAVCHRJ-SFHVURJKSA-N
MW518.98 g/mol
LogP2.87
Rot. Bonds6

About (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide

(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 146460285) has the molecular formula C24H23ClN2O7S and a molecular weight of 518.98 g/mol. Its IUPAC name is (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID146460285
Molecular FormulaC24H23ClN2O7S
Molecular Weight518.98 g/mol
Exact Mass518.09
IUPAC Name(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)c(OCC(=O)N2CCC[C@H]2C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C24H23ClN2O7S/c1-14-8-9-16(21-12-19(28)15-5-3-6-17(25)23(15)34-21)20(11-14)33-13-22(29)27-10-4-7-18(27)24(30)26-35(2,31)32/h3,5-6,8-9,11-12,18H,4,7,10,13H2,1-2H3,(H,26,30)/t18-/m0/s1
InChIKeyXXIDQGOBAVCHRJ-SFHVURJKSA-N
XLogP2.87
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278
3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
CID 146459984
1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide
CID 154928263
1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
CID 154928270
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one
CID 146460165
2-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethoxy]-N-cyclopropylsulfonylacetamide
CID 146460243
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935
(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
8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
CID 165015800
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide (CID 146460285) is (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide is Cc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)c(OCC(=O)N2CCC[C@H]2C(=O)NS(C)(=O)=O)c1.
What is the InChIKey of (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is XXIDQGOBAVCHRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23ClN2O7S/c1-14-8-9-16(21-12-19(28)15-5-3-6-17(25)23(15)34-21)20(11-14)33-13-22(29)27-10-4-7-18(27)24(30)26-35(2,31)32/h3,5-6,8-9,11-12,18H,4,7,10,13H2,1-2H3,(H,26,30)/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 518.98 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 146460285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).