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

C28H25NO6S — CID 41029564

IUPAC(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)c2ccccc2)cc1
InChIInChI=1S/C28H25NO6S/c1-17-11-13-20(14-12-17)36(32,33)29-25(19-7-4-3-5-8-19)28(31)34-24-16-15-22-21-9-6-10-23(21)27(30)35-26(22)18(24)2/h3-5,7-8,11-16,25,29H,6,9-10H2,1-2H3/t25-/m1/s1
InChIKeyFSBYMYNQEARXDX-RUZDIDTESA-N
MW503.58 g/mol
LogP4.52
Rot. Bonds6

About (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate

(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 41029564) has the molecular formula C28H25NO6S and a molecular weight of 503.58 g/mol. Its IUPAC name is (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
PubChem CID41029564
Molecular FormulaC28H25NO6S
Molecular Weight503.58 g/mol
Exact Mass503.14
IUPAC Name(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)c2ccccc2)cc1
InChIInChI=1S/C28H25NO6S/c1-17-11-13-20(14-12-17)36(32,33)29-25(19-7-4-3-5-8-19)28(31)34-24-16-15-22-21-9-6-10-23(21)27(30)35-26(22)18(24)2/h3-5,7-8,11-16,25,29H,6,9-10H2,1-2H3/t25-/m1/s1
InChIKeyFSBYMYNQEARXDX-RUZDIDTESA-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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Launch Full Analysis

Related Compounds

(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3777861
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate
CID 166806988
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3848957
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
(4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3830372
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 98317574
(2R)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetate
CID 2277215
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3803487
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3489508
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3846407
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate (CID 41029564) is (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)c2ccccc2)cc1.
What is the InChIKey of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is FSBYMYNQEARXDX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25NO6S/c1-17-11-13-20(14-12-17)36(32,33)29-25(19-7-4-3-5-8-19)28(31)34-24-16-15-22-21-9-6-10-23(21)27(30)35-26(22)18(24)2/h3-5,7-8,11-16,25,29H,6,9-10H2,1-2H3/t25-/m1/s1.
What are the key properties of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate?
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-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 (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 41029564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).