(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C28H27NO6S — CID 3562535

IUPAC(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C28H27NO6S/c1-4-19(3)27(29-36(32,33)22-13-10-18(2)11-14-22)28(31)34-21-12-15-23-24(20-8-6-5-7-9-20)17-26(30)35-25(23)16-21/h5-17,19,27,29H,4H2,1-3H3
InChIKeyUXYSPIMGKIZBNS-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.07
Rot. Bonds8

About (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 3562535) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID3562535
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Name(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C28H27NO6S/c1-4-19(3)27(29-36(32,33)22-13-10-18(2)11-14-22)28(31)34-21-12-15-23-24(20-8-6-5-7-9-20)17-26(30)35-25(23)16-21/h5-17,19,27,29H,4H2,1-3H3
InChIKeyUXYSPIMGKIZBNS-UHFFFAOYSA-N
XLogP5.07
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.07
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

(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
(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
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 3562535) is (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is UXYSPIMGKIZBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-4-19(3)27(29-36(32,33)22-13-10-18(2)11-14-22)28(31)34-21-12-15-23-24(20-8-6-5-7-9-20)17-26(30)35-25(23)16-21/h5-17,19,27,29H,4H2,1-3H3.
What are the key properties of (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 505.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 3562535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).