(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

C24H19NO6S — CID 3491650

IUPAC(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3ccc(=O)oc3c2)c2ccccc2)cc1
InChIInChI=1S/C24H19NO6S/c1-16-7-12-20(13-8-16)32(28,29)25-23(18-5-3-2-4-6-18)24(27)30-19-11-9-17-10-14-22(26)31-21(17)15-19/h2-15,23,25H,1H3
InChIKeyCALAKCFBSGTYPW-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.73
Rot. Bonds6

About (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 3491650) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
PubChem CID3491650
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Name(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3ccc(=O)oc3c2)c2ccccc2)cc1
InChIInChI=1S/C24H19NO6S/c1-16-7-12-20(13-8-16)32(28,29)25-23(18-5-3-2-4-6-18)24(27)30-19-11-9-17-10-14-22(26)31-21(17)15-19/h2-15,23,25H,1H3
InChIKeyCALAKCFBSGTYPW-UHFFFAOYSA-N
XLogP3.73
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.73
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

(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3772416
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3489508
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3707296
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
ethylsulfanyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67587191
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
CID 22112647

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (CID 3491650) is (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3ccc(=O)oc3c2)c2ccccc2)cc1.
What is the InChIKey of (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is CALAKCFBSGTYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6S/c1-16-7-12-20(13-8-16)32(28,29)25-23(18-5-3-2-4-6-18)24(27)30-19-11-9-17-10-14-22(26)31-21(17)15-19/h2-15,23,25H,1H3.
What are the key properties of (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 449.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 3491650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).