[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C27H30F2N2O3S — CID 4319750

IUPAC[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCC(OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30F2N2O3S/c1-16(24(32)31-27-13-17-10-18(14-27)12-19(11-17)15-27)34-25(33)22-4-2-3-5-23(22)30-20-6-8-21(9-7-20)35-26(28)29/h2-9,16-19,26,30H,10-15H2,1H3,(H,31,32)
InChIKeyPSXCMQMXEPZRLG-UHFFFAOYSA-N
MW500.61 g/mol
LogP6.38
Rot. Bonds8

About [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 4319750) has the molecular formula C27H30F2N2O3S and a molecular weight of 500.61 g/mol. Its IUPAC name is [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID4319750
Molecular FormulaC27H30F2N2O3S
Molecular Weight500.61 g/mol
Exact Mass500.19
IUPAC Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCC(OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30F2N2O3S/c1-16(24(32)31-27-13-17-10-18(14-27)12-19(11-17)15-27)34-25(33)22-4-2-3-5-23(22)30-20-6-8-21(9-7-20)35-26(28)29/h2-9,16-19,26,30H,10-15H2,1H3,(H,31,32)
InChIKeyPSXCMQMXEPZRLG-UHFFFAOYSA-N
XLogP6.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate with MolForge

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Related Compounds

[(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
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2103688
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7149969
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 98408282
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17477026
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789544

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 4319750) is [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is CC(OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is PSXCMQMXEPZRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O3S/c1-16(24(32)31-27-13-17-10-18(14-27)12-19(11-17)15-27)34-25(33)22-4-2-3-5-23(22)30-20-6-8-21(9-7-20)35-26(28)29/h2-9,16-19,26,30H,10-15H2,1H3,(H,31,32).
What are the key properties of [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 500.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 4319750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).