(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C24H26ClNO6S — CID 4908531

IUPAC(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)C(NS(=O)(=O)c3ccc(C)cc3)C(C)C)c(Cl)cc12
InChIInChI=1S/C24H26ClNO6S/c1-5-6-16-11-22(27)31-20-13-21(19(25)12-18(16)20)32-24(28)23(14(2)3)26-33(29,30)17-9-7-15(4)8-10-17/h7-14,23,26H,5-6H2,1-4H3
InChIKeyXDJVMSHXYZMCNI-UHFFFAOYSA-N
MW491.99 g/mol
LogP4.62
Rot. Bonds8

About (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 4908531) has the molecular formula C24H26ClNO6S and a molecular weight of 491.99 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID4908531
Molecular FormulaC24H26ClNO6S
Molecular Weight491.99 g/mol
Exact Mass491.12
IUPAC Name(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)C(NS(=O)(=O)c3ccc(C)cc3)C(C)C)c(Cl)cc12
InChIInChI=1S/C24H26ClNO6S/c1-5-6-16-11-22(27)31-20-13-21(19(25)12-18(16)20)32-24(28)23(14(2)3)26-33(29,30)17-9-7-15(4)8-10-17/h7-14,23,26H,5-6H2,1-4H3
InChIKeyXDJVMSHXYZMCNI-UHFFFAOYSA-N
XLogP4.62
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.99
LogP ≤ 54.62
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
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3838621
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509
(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
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982346
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 4908531) is (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is CCCc1cc(=O)oc2cc(OC(=O)C(NS(=O)(=O)c3ccc(C)cc3)C(C)C)c(Cl)cc12.
What is the InChIKey of (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is XDJVMSHXYZMCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO6S/c1-5-6-16-11-22(27)31-20-13-21(19(25)12-18(16)20)32-24(28)23(14(2)3)26-33(29,30)17-9-7-15(4)8-10-17/h7-14,23,26H,5-6H2,1-4H3.
What are the key properties of (6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 491.99 g/mol, XLogP of 4.62, 8 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) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 4908531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).