(4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate

C27H24ClNO6S — CID 2424162

IUPAC(4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate
SMILESCc1cc(C)cc(N(CCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H24ClNO6S/c1-17-12-18(2)14-21(13-17)29(36(32,33)23-7-4-20(28)5-8-23)11-10-26(30)34-22-6-9-24-19(3)15-27(31)35-25(24)16-22/h4-9,12-16H,10-11H2,1-3H3
InChIKeyZXSPNRJBTVKWCL-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.56
Rot. Bonds7

About (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate

(4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate (PubChem CID 2424162) has the molecular formula C27H24ClNO6S and a molecular weight of 526.01 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate
PubChem CID2424162
Molecular FormulaC27H24ClNO6S
Molecular Weight526.01 g/mol
Exact Mass525.10
IUPAC Name(4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate
SMILESCc1cc(C)cc(N(CCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H24ClNO6S/c1-17-12-18(2)14-21(13-17)29(36(32,33)23-7-4-20(28)5-8-23)11-10-26(30)34-22-6-9-24-19(3)15-27(31)35-25(24)16-22/h4-9,12-16H,10-11H2,1-3H3
InChIKeyZXSPNRJBTVKWCL-UHFFFAOYSA-N
XLogP5.56
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.56
H-Bond Donors ≤ 50
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

(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 24979814
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
(4-methyl-2-oxochromen-7-yl) 2-(2-chloroanilino)acetate
CID 54771855
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2515853
(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 22830923
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 57410722
(4-methyl-2-oxochromen-7-yl) 2-(2-methoxyphenyl)acetate
CID 9097847
4-chloro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide
CID 110734310

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate (CID 2424162) is (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate is Cc1cc(C)cc(N(CCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The InChIKey is ZXSPNRJBTVKWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO6S/c1-17-12-18(2)14-21(13-17)29(36(32,33)23-7-4-20(28)5-8-23)11-10-26(30)34-22-6-9-24-19(3)15-27(31)35-25(24)16-22/h4-9,12-16H,10-11H2,1-3H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
(4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate has a molecular weight of 526.01 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)propanoate is sourced from PubChem (CID 2424162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).