(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate

C27H27NO6S — CID 3803487

IUPAC(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(oc(=O)c3ccccc32)c1C
InChIInChI=1S/C27H27NO6S/c1-4-5-10-23(28-35(31,32)19-13-11-17(2)12-14-19)27(30)33-24-16-15-21-20-8-6-7-9-22(20)26(29)34-25(21)18(24)3/h6-9,11-16,23,28H,4-5,10H2,1-3H3
InChIKeyQWOGAQUXLROIIM-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.01
Rot. Bonds8

About (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate

(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3803487) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Name(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3803487
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(oc(=O)c3ccccc32)c1C
InChIInChI=1S/C27H27NO6S/c1-4-5-10-23(28-35(31,32)19-13-11-17(2)12-14-19)27(30)33-24-16-15-21-20-8-6-7-9-22(20)26(29)34-25(21)18(24)3/h6-9,11-16,23,28H,4-5,10H2,1-3H3
InChIKeyQWOGAQUXLROIIM-UHFFFAOYSA-N
XLogP5.01
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.01
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3846407
(4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3830372
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 98317574
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3848957
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 41029564
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3838621
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3777861
(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 130455879
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3803487) is (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate is CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(oc(=O)c3ccccc32)c1C.
What is the InChIKey of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is QWOGAQUXLROIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-4-5-10-23(28-35(31,32)19-13-11-17(2)12-14-19)27(30)33-24-16-15-21-20-8-6-7-9-22(20)26(29)34-25(21)18(24)3/h6-9,11-16,23,28H,4-5,10H2,1-3H3.
What are the key properties of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 493.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3803487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).