(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

C21H19Cl2NO6S — CID 2495909

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc2c(COC(=O)CCNS(=O)(=O)c3c(Cl)cccc3Cl)cc(=O)oc2c1C
InChIInChI=1S/C21H19Cl2NO6S/c1-12-6-7-15-14(10-19(26)30-20(15)13(12)2)11-29-18(25)8-9-24-31(27,28)21-16(22)4-3-5-17(21)23/h3-7,10,24H,8-9,11H2,1-2H3
InChIKeyIESQNDGFVRYTSV-UHFFFAOYSA-N
MW484.36 g/mol
LogP4.13
Rot. Bonds7

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 2495909) has the molecular formula C21H19Cl2NO6S and a molecular weight of 484.36 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
PubChem CID2495909
Molecular FormulaC21H19Cl2NO6S
Molecular Weight484.36 g/mol
Exact Mass483.03
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc2c(COC(=O)CCNS(=O)(=O)c3c(Cl)cccc3Cl)cc(=O)oc2c1C
InChIInChI=1S/C21H19Cl2NO6S/c1-12-6-7-15-14(10-19(26)30-20(15)13(12)2)11-29-18(25)8-9-24-31(27,28)21-16(22)4-3-5-17(21)23/h3-7,10,24H,8-9,11H2,1-2H3
InChIKeyIESQNDGFVRYTSV-UHFFFAOYSA-N
XLogP4.13
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
CID 3994960
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662659
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188324
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800330
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3890109
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132686

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (CID 2495909) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is Cc1ccc2c(COC(=O)CCNS(=O)(=O)c3c(Cl)cccc3Cl)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is IESQNDGFVRYTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO6S/c1-12-6-7-15-14(10-19(26)30-20(15)13(12)2)11-29-18(25)8-9-24-31(27,28)21-16(22)4-3-5-17(21)23/h3-7,10,24H,8-9,11H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 484.36 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).