[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C26H30F2N2O3S — CID 98390886

IUPAC[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C26H30F2N2O3S/c1-15(22-14-17-7-8-18(22)13-17)29-24(31)16(2)33-25(32)21-5-3-4-6-23(21)30-19-9-11-20(12-10-19)34-26(27)28/h3-6,9-12,15-18,22,26,30H,7-8,13-14H2,1-2H3,(H,29,31)/t15-,16-,17-,18-,22-/m1/s1
InChIKeyFXGYCEHJUKBNQH-BGSOBKSBSA-N
MW488.60 g/mol
LogP6.23
Rot. Bonds9

About [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 98390886) has the molecular formula C26H30F2N2O3S and a molecular weight of 488.60 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID98390886
Molecular FormulaC26H30F2N2O3S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC Name[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C26H30F2N2O3S/c1-15(22-14-17-7-8-18(22)13-17)29-24(31)16(2)33-25(32)21-5-3-4-6-23(21)30-19-9-11-20(12-10-19)34-26(27)28/h3-6,9-12,15-18,22,26,30H,7-8,13-14H2,1-2H3,(H,29,31)/t15-,16-,17-,18-,22-/m1/s1
InChIKeyFXGYCEHJUKBNQH-BGSOBKSBSA-N
XLogP6.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 4319750
(2S)-2-(4-acetamidophenyl)sulfanyl-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 99846623
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98406344
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2103688
[(2R)-1-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 98401760
[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 98401762
methyl 2-[[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108512533
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98670180
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900209
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 98408282
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide
CID 112767631
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 124828655

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 98390886) is [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is C[C@@H](OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is FXGYCEHJUKBNQH-BGSOBKSBSA-N. The full InChI is InChI=1S/C26H30F2N2O3S/c1-15(22-14-17-7-8-18(22)13-17)29-24(31)16(2)33-25(32)21-5-3-4-6-23(21)30-19-9-11-20(12-10-19)34-26(27)28/h3-6,9-12,15-18,22,26,30H,7-8,13-14H2,1-2H3,(H,29,31)/t15-,16-,17-,18-,22-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 488.60 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 98390886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).