[2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide

C25H37F2N2O5S2- — CID 58100491

IUPAC[2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
SMILESCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37F2N2O5S2/c1-35(31,32)28-36(33,34)25(26,27)22(30)29(14-23-8-16-2-17(9-23)4-18(3-16)10-23)15-24-11-19-5-20(12-24)7-21(6-19)13-24/h16-21H,2-15H2,1H3/q-1
InChIKeyHWCALVVRTKTAPT-UHFFFAOYSA-N
MW547.71 g/mol
LogP4.50
Rot. Bonds8

About [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide

[2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide (PubChem CID 58100491) has the molecular formula C25H37F2N2O5S2- and a molecular weight of 547.71 g/mol. Its IUPAC name is [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide.

Molecular Properties

Compound Name[2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
PubChem CID58100491
Molecular FormulaC25H37F2N2O5S2-
Molecular Weight547.71 g/mol
Exact Mass547.21
IUPAC Name[2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
SMILESCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37F2N2O5S2/c1-35(31,32)28-36(33,34)25(26,27)22(30)29(14-23-8-16-2-17(9-23)4-18(3-16)10-23)15-24-11-19-5-20(12-24)7-21(6-19)13-24/h16-21H,2-15H2,1H3/q-1
InChIKeyHWCALVVRTKTAPT-UHFFFAOYSA-N
XLogP4.50
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
CID 59349917
[1,1-difluoro-2-oxo-3-(3-tricyclo[3.3.1.03,7]nonanyl)propyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100521
N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane
CID 123349324
3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122724
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
trifluoromethylsulfonyl 2-(1-adamantyl)acetate
CID 162562863
N-(1-adamantylmethyl)-2-amino-N-methyl-4-methylsulfonylbutanamide;hydrochloride
CID 119956671
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 130402849
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
N-(1-adamantylmethyl)-N-methylbutanamide
CID 60682666

Frequently Asked Questions

What is the IUPAC name of [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The IUPAC name of [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide (CID 58100491) is [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide.
What is the SMILES notation for [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The canonical SMILES for [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide is CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The InChIKey is HWCALVVRTKTAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N2O5S2/c1-35(31,32)28-36(33,34)25(26,27)22(30)29(14-23-8-16-2-17(9-23)4-18(3-16)10-23)15-24-11-19-5-20(12-24)7-21(6-19)13-24/h16-21H,2-15H2,1H3/q-1.
What are the key properties of [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide?
[2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide has a molecular weight of 547.71 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide is sourced from PubChem (CID 58100491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).