(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate

C25H28ClNO6S — CID 3838621

IUPAC(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(CCC)c2cc1Cl
InChIInChI=1S/C25H28ClNO6S/c1-4-6-8-21(27-34(30,31)18-11-9-16(3)10-12-18)25(29)33-23-15-22-19(14-20(23)26)17(7-5-2)13-24(28)32-22/h9-15,21,27H,4-8H2,1-3H3
InChIKeyMGQJCLHTWJNDKA-UHFFFAOYSA-N
MW506.02 g/mol
LogP5.15
Rot. Bonds10

About (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate

(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3838621) has the molecular formula C25H28ClNO6S and a molecular weight of 506.02 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3838621
Molecular FormulaC25H28ClNO6S
Molecular Weight506.02 g/mol
Exact Mass505.13
IUPAC Name(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(CCC)c2cc1Cl
InChIInChI=1S/C25H28ClNO6S/c1-4-6-8-21(27-34(30,31)18-11-9-16(3)10-12-18)25(29)33-23-15-22-19(14-20(23)26)17(7-5-2)13-24(28)32-22/h9-15,21,27H,4-8H2,1-3H3
InChIKeyMGQJCLHTWJNDKA-UHFFFAOYSA-N
XLogP5.15
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 55.15
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

(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3807428
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4908531
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982346
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130481
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130480
(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
CID 2293295
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3838621) is (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate is CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(CCC)c2cc1Cl.
What is the InChIKey of (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is MGQJCLHTWJNDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO6S/c1-4-6-8-21(27-34(30,31)18-11-9-16(3)10-12-18)25(29)33-23-15-22-19(14-20(23)26)17(7-5-2)13-24(28)32-22/h9-15,21,27H,4-8H2,1-3H3.
What are the key properties of (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate?
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 506.02 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3838621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).