(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

C28H25NO6S — CID 3730939

IUPAC(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)c2ccccc2)cc1
InChIInChI=1S/C28H25NO6S/c1-17-11-13-20(14-12-17)36(32,33)29-26(19-7-4-3-5-8-19)28(31)35-24-16-18(2)15-23-25(24)21-9-6-10-22(21)27(30)34-23/h3-5,7-8,11-16,26,29H,6,9-10H2,1-2H3
InChIKeyQJLCKFGJUXJAQX-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.52
Rot. Bonds6

About (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 3730939) has the molecular formula C28H25NO6S and a molecular weight of 503.58 g/mol. Its IUPAC name is (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
PubChem CID3730939
Molecular FormulaC28H25NO6S
Molecular Weight503.58 g/mol
Exact Mass503.14
IUPAC Name(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)c2ccccc2)cc1
InChIInChI=1S/C28H25NO6S/c1-17-11-13-20(14-12-17)36(32,33)29-26(19-7-4-3-5-8-19)28(31)35-24-16-18(2)15-23-25(24)21-9-6-10-22(21)27(30)34-23/h3-5,7-8,11-16,26,29H,6,9-10H2,1-2H3
InChIKeyQJLCKFGJUXJAQX-UHFFFAOYSA-N
XLogP4.52
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.52
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

(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3489508
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 41029564
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933
(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3746309
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4219957
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 41081076
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3725106
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982346
(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3772416
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (CID 3730939) is (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is Cc1ccc(S(=O)(=O)NC(C(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)c2ccccc2)cc1.
What is the InChIKey of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is QJLCKFGJUXJAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6S/c1-17-11-13-20(14-12-17)36(32,33)29-26(19-7-4-3-5-8-19)28(31)35-24-16-18(2)15-23-25(24)21-9-6-10-22(21)27(30)34-23/h3-5,7-8,11-16,26,29H,6,9-10H2,1-2H3.
What are the key properties of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 503.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 3730939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).