[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate

C21H23ClN2O6S — CID 55523609

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C21H23ClN2O6S/c1-13(20(25)23-17-10-11-29-18-7-5-4-6-15(17)18)30-21(26)14-8-9-16(22)19(12-14)31(27,28)24(2)3/h4-9,12-13,17H,10-11H2,1-3H3,(H,23,25)
InChIKeyBRSUAWRHGXTBPX-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.78
Rot. Bonds6

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate (PubChem CID 55523609) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
PubChem CID55523609
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C21H23ClN2O6S/c1-13(20(25)23-17-10-11-29-18-7-5-4-6-15(17)18)30-21(26)14-8-9-16(22)19(12-14)31(27,28)24(2)3/h4-9,12-13,17H,10-11H2,1-3H3,(H,23,25)
InChIKeyBRSUAWRHGXTBPX-UHFFFAOYSA-N
XLogP2.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55526351
4-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylsulfonylbenzamide
CID 18193131
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-(dimethylsulfamoyl)benzamide
CID 18115177
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722300
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 55569612
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 55523858
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55523685
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55540515
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55540332
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55422080
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 98755667
4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 41041121

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate (CID 55523609) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)NC1CCOc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The InChIKey is BRSUAWRHGXTBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-13(20(25)23-17-10-11-29-18-7-5-4-6-15(17)18)30-21(26)14-8-9-16(22)19(12-14)31(27,28)24(2)3/h4-9,12-13,17H,10-11H2,1-3H3,(H,23,25).
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate has a molecular weight of 466.94 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55523609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).