[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate

C25H23FN2O6S — CID 39968423

IUPAC[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H]2CCOc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O6S/c1-16-6-7-17(14-22(16)28-35(31,32)19-10-8-18(26)9-11-19)25(30)34-15-24(29)27-21-12-13-33-23-5-3-2-4-20(21)23/h2-11,14,21,28H,12-13,15H2,1H3,(H,27,29)/t21-/m1/s1
InChIKeyBOPUXFAEFLABSQ-OAQYLSRUSA-N
MW498.53 g/mol
LogP3.73
Rot. Bonds7

About [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate

[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate (PubChem CID 39968423) has the molecular formula C25H23FN2O6S and a molecular weight of 498.53 g/mol. Its IUPAC name is [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
PubChem CID39968423
Molecular FormulaC25H23FN2O6S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H]2CCOc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O6S/c1-16-6-7-17(14-22(16)28-35(31,32)19-10-8-18(26)9-11-19)25(30)34-15-24(29)27-21-12-13-33-23-5-3-2-4-20(21)23/h2-11,14,21,28H,12-13,15H2,1H3,(H,27,29)/t21-/m1/s1
InChIKeyBOPUXFAEFLABSQ-OAQYLSRUSA-N
XLogP3.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 46607391
N-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 17455713
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2552929
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46609348
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 46608033
N-(3,4-dihydro-2H-chromen-4-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 18164395
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 42944836
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584101
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517172

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate (CID 39968423) is [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCOc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate?
The InChIKey is BOPUXFAEFLABSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23FN2O6S/c1-16-6-7-17(14-22(16)28-35(31,32)19-10-8-18(26)9-11-19)25(30)34-15-24(29)27-21-12-13-33-23-5-3-2-4-20(21)23/h2-11,14,21,28H,12-13,15H2,1H3,(H,27,29)/t21-/m1/s1.
What are the key properties of [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate?
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate has a molecular weight of 498.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 39968423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).