7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide

C18H15NO5S — CID 175651900

IUPAC7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)oc(=O)c2c1
InChIInChI=1S/C18H15NO5S/c1-11-3-4-12-10-16(24-18(21)15(12)9-11)17(20)19-13-5-7-14(8-6-13)25(2,22)23/h3-10H,1-2H3,(H,19,20)
InChIKeyTZSJAEHDSLTEKL-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.76
Rot. Bonds3

About 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide

7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 175651900) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound Name7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID175651900
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)oc(=O)c2c1
InChIInChI=1S/C18H15NO5S/c1-11-3-4-12-10-16(24-18(21)15(12)9-11)17(20)19-13-5-7-14(8-6-13)25(2,22)23/h3-10H,1-2H3,(H,19,20)
InChIKeyTZSJAEHDSLTEKL-UHFFFAOYSA-N
XLogP2.76
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-N-(1,2-oxazol-3-yl)-1-oxoisochromene-3-carboxamide
CID 172882449
7-bromo-N-(4-methylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 38912077
2-bromo-5-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 81003356
N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
CID 753024
4,6-dimethyl-N-(4-methylsulfonylphenyl)pyrimidine-2-carboxamide
CID 146080206
7-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxoisochromene-3-carboxamide
CID 172882424
7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide
CID 172882439
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide
CID 172905217
7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide
CID 172905790
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551
N-(3,5-dichlorophenyl)-6-methyl-1-benzofuran-2-carboxamide
CID 110476557

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide (CID 175651900) is 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide is Cc1ccc2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)oc(=O)c2c1.
What is the InChIKey of 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is TZSJAEHDSLTEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-11-3-4-12-10-16(24-18(21)15(12)9-11)17(20)19-13-5-7-14(8-6-13)25(2,22)23/h3-10H,1-2H3,(H,19,20).
What are the key properties of 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide?
7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 175651900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).