(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate

C22H23NO6S — CID 3774509

IUPAC(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)C(C)NS(=O)(=O)c3ccc(C)cc3)ccc12
InChIInChI=1S/C22H23NO6S/c1-4-5-16-12-21(24)29-20-13-17(8-11-19(16)20)28-22(25)15(3)23-30(26,27)18-9-6-14(2)7-10-18/h6-13,15,23H,4-5H2,1-3H3
InChIKeyLUFKWTSNOCHAFJ-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.33
Rot. Bonds7

About (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate

(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 3774509) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID3774509
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)C(C)NS(=O)(=O)c3ccc(C)cc3)ccc12
InChIInChI=1S/C22H23NO6S/c1-4-5-16-12-21(24)29-20-13-17(8-11-19(16)20)28-22(25)15(3)23-30(26,27)18-9-6-14(2)7-10-18/h6-13,15,23H,4-5H2,1-3H3
InChIKeyLUFKWTSNOCHAFJ-UHFFFAOYSA-N
XLogP3.33
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4908531
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3807428
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982133
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3838621
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate (CID 3774509) is (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate is CCCc1cc(=O)oc2cc(OC(=O)C(C)NS(=O)(=O)c3ccc(C)cc3)ccc12.
What is the InChIKey of (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is LUFKWTSNOCHAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-4-5-16-12-21(24)29-20-13-17(8-11-19(16)20)28-22(25)15(3)23-30(26,27)18-9-6-14(2)7-10-18/h6-13,15,23H,4-5H2,1-3H3.
What are the key properties of (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate?
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 429.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3774509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).