(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate

C24H21NO6S — CID 2602511

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C24H21NO6S/c1-16-6-9-19(10-7-16)32(28,29)25-13-12-22(26)30-15-18-14-23(27)31-21-11-8-17-4-2-3-5-20(17)24(18)21/h2-11,14,25H,12-13,15H2,1H3
InChIKeyNLIMJVYIGMQJHL-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.67
Rot. Bonds7

About (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate

(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2602511) has the molecular formula C24H21NO6S and a molecular weight of 451.50 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2602511
Molecular FormulaC24H21NO6S
Molecular Weight451.50 g/mol
Exact Mass451.11
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C24H21NO6S/c1-16-6-9-19(10-7-16)32(28,29)25-13-12-22(26)30-15-18-14-23(27)31-21-11-8-17-4-2-3-5-20(17)24(18)21/h2-11,14,25H,12-13,15H2,1H3
InChIKeyNLIMJVYIGMQJHL-UHFFFAOYSA-N
XLogP3.67
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 2602511) is (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is NLIMJVYIGMQJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6S/c1-16-6-9-19(10-7-16)32(28,29)25-13-12-22(26)30-15-18-14-23(27)31-21-11-8-17-4-2-3-5-20(17)24(18)21/h2-11,14,25H,12-13,15H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 451.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2602511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).