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

C26H25NO6S — CID 3774053

IUPAC(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C26H25NO6S/c1-3-4-9-23(27-34(30,31)19-13-10-17(2)11-14-19)26(29)32-18-12-15-21-20-7-5-6-8-22(20)25(28)33-24(21)16-18/h5-8,10-16,23,27H,3-4,9H2,1-2H3
InChIKeyNBENICRVKZFFOO-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.70
Rot. Bonds8

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

(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3774053) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Name(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3774053
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C26H25NO6S/c1-3-4-9-23(27-34(30,31)19-13-10-17(2)11-14-19)26(29)32-18-12-15-21-20-7-5-6-8-22(20)25(28)33-24(21)16-18/h5-8,10-16,23,27H,3-4,9H2,1-2H3
InChIKeyNBENICRVKZFFOO-UHFFFAOYSA-N
XLogP4.70
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.70
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

(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982133
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3803487
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3772416
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3846407
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3036622
(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 3318890

Frequently Asked Questions

What is the IUPAC name of (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3774053) is (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate is CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12.
What is the InChIKey of (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is NBENICRVKZFFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-3-4-9-23(27-34(30,31)19-13-10-17(2)11-14-19)26(29)32-18-12-15-21-20-7-5-6-8-22(20)25(28)33-24(21)16-18/h5-8,10-16,23,27H,3-4,9H2,1-2H3.
What are the key properties of (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 479.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3774053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).