(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate

C21H21NO6S — CID 55928648

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
SMILESCc1ccc2c(COC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C21H21NO6S/c1-13-9-10-18-16(11-19(23)28-20(18)14(13)2)12-27-21(24)15(3)22-29(25,26)17-7-5-4-6-8-17/h4-11,15,22H,12H2,1-3H3/t15-/m0/s1
InChIKeyPYFVHNAYYDYNOT-HNNXBMFYSA-N
MW415.47 g/mol
LogP2.82
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55928648) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55928648
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
SMILESCc1ccc2c(COC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C21H21NO6S/c1-13-9-10-18-16(11-19(23)28-20(18)14(13)2)12-27-21(24)15(3)22-29(25,26)17-7-5-4-6-8-17/h4-11,15,22H,12H2,1-3H3/t15-/m0/s1
InChIKeyPYFVHNAYYDYNOT-HNNXBMFYSA-N
XLogP2.82
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.82
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 (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 41082125
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
CID 55326624
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-acetamido-3-phenylpropanoate
CID 42898434
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51556586
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3890109
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 4519876
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate (CID 55928648) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate is Cc1ccc2c(COC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is PYFVHNAYYDYNOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-13-9-10-18-16(11-19(23)28-20(18)14(13)2)12-27-21(24)15(3)22-29(25,26)17-7-5-4-6-8-17/h4-11,15,22H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 415.47 g/mol, XLogP of 2.82, 6 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 (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55928648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).