3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide

C22H20ClNO6S — CID 146459984

IUPAC3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
SMILESCc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)c(OC2CC(C(=O)NS(C)(=O)=O)C2)c1
InChIInChI=1S/C22H20ClNO6S/c1-12-6-7-16(20-11-18(25)15-4-3-5-17(23)21(15)30-20)19(8-12)29-14-9-13(10-14)22(26)24-31(2,27)28/h3-8,11,13-14H,9-10H2,1-2H3,(H,24,26)
InChIKeySYTFLKIFTSJHLC-UHFFFAOYSA-N
MW461.92 g/mol
LogP3.66
Rot. Bonds5

About 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide

3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide (PubChem CID 146459984) has the molecular formula C22H20ClNO6S and a molecular weight of 461.92 g/mol. Its IUPAC name is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
PubChem CID146459984
Molecular FormulaC22H20ClNO6S
Molecular Weight461.92 g/mol
Exact Mass461.07
IUPAC Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
SMILESCc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)c(OC2CC(C(=O)NS(C)(=O)=O)C2)c1
InChIInChI=1S/C22H20ClNO6S/c1-12-6-7-16(20-11-18(25)15-4-3-5-17(23)21(15)30-20)19(8-12)29-14-9-13(10-14)22(26)24-31(2,27)28/h3-8,11,13-14H,9-10H2,1-2H3,(H,24,26)
InChIKeySYTFLKIFTSJHLC-UHFFFAOYSA-N
XLogP3.66
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 146460285
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029
1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
CID 154928270
3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid
CID 154647337
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278
8-chloro-2-(2-hydroxy-5-methylphenyl)chromen-4-one
CID 146460462
3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
CID 155004651
8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one
CID 155004569
1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid
CID 146460503
[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
CID 175149245

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide?
The IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide (CID 146459984) is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide is Cc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)c(OC2CC(C(=O)NS(C)(=O)=O)C2)c1.
What is the InChIKey of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide?
The InChIKey is SYTFLKIFTSJHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO6S/c1-12-6-7-16(20-11-18(25)15-4-3-5-17(23)21(15)30-20)19(8-12)29-14-9-13(10-14)22(26)24-31(2,27)28/h3-8,11,13-14H,9-10H2,1-2H3,(H,24,26).
What are the key properties of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide?
3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide has a molecular weight of 461.92 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 146459984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).