ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate

C22H21NO8S — CID 14722395

IUPACethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(N(C(C)=O)S(C)(=O)=O)c(Oc3ccccc3)cc2c1=O
InChIInChI=1S/C22H21NO8S/c1-5-29-22(26)20-13(2)30-18-12-17(23(14(3)24)32(4,27)28)19(11-16(18)21(20)25)31-15-9-7-6-8-10-15/h6-12H,5H2,1-4H3
InChIKeyHRDZBFSZKDKFED-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.38
Rot. Bonds6

About ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate

ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate (PubChem CID 14722395) has the molecular formula C22H21NO8S and a molecular weight of 459.48 g/mol. Its IUPAC name is ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate
PubChem CID14722395
Molecular FormulaC22H21NO8S
Molecular Weight459.48 g/mol
Exact Mass459.10
IUPAC Nameethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(N(C(C)=O)S(C)(=O)=O)c(Oc3ccccc3)cc2c1=O
InChIInChI=1S/C22H21NO8S/c1-5-29-22(26)20-13(2)30-18-12-17(23(14(3)24)32(4,27)28)19(11-16(18)21(20)25)31-15-9-7-6-8-10-15/h6-12H,5H2,1-4H3
InChIKeyHRDZBFSZKDKFED-UHFFFAOYSA-N
XLogP3.38
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867655
ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate
CID 134867911
ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate
CID 30105048
ethyl 2-ethyl-7-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867711
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
ethyl 2-ethyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134868020
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
ethyl 5-[acetyl-(2,4-dimethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992525

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate?
The IUPAC name of ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate (CID 14722395) is ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate.
What is the SMILES notation for ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate?
The canonical SMILES for ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate is CCOC(=O)c1c(C)oc2cc(N(C(C)=O)S(C)(=O)=O)c(Oc3ccccc3)cc2c1=O.
What is the InChIKey of ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate?
The InChIKey is HRDZBFSZKDKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8S/c1-5-29-22(26)20-13(2)30-18-12-17(23(14(3)24)32(4,27)28)19(11-16(18)21(20)25)31-15-9-7-6-8-10-15/h6-12H,5H2,1-4H3.
What are the key properties of ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate?
ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[acetyl(methylsulfonyl)amino]-2-methyl-4-oxo-6-phenoxychromene-3-carboxylate is sourced from PubChem (CID 14722395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).