3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide

C14H26F2N2O4S2 — CID 167789957

IUPAC3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide
SMILESCCC(NS(=O)(=O)CCCS(=O)(=O)N1CC2CCCC1C2)C(F)F
InChIInChI=1S/C14H26F2N2O4S2/c1-2-13(14(15)16)17-23(19,20)7-4-8-24(21,22)18-10-11-5-3-6-12(18)9-11/h11-14,17H,2-10H2,1H3
InChIKeyQHIMLRFUBGYMSY-UHFFFAOYSA-N
MW388.50 g/mol
LogP1.54
Rot. Bonds9

About 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide

3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide (PubChem CID 167789957) has the molecular formula C14H26F2N2O4S2 and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide
PubChem CID167789957
Molecular FormulaC14H26F2N2O4S2
Molecular Weight388.50 g/mol
Exact Mass388.13
IUPAC Name3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide
SMILESCCC(NS(=O)(=O)CCCS(=O)(=O)N1CC2CCCC1C2)C(F)F
InChIInChI=1S/C14H26F2N2O4S2/c1-2-13(14(15)16)17-23(19,20)7-4-8-24(21,22)18-10-11-5-3-6-12(18)9-11/h11-14,17H,2-10H2,1H3
InChIKeyQHIMLRFUBGYMSY-UHFFFAOYSA-N
XLogP1.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide?
The IUPAC name of 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide (CID 167789957) is 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide?
The canonical SMILES for 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide is CCC(NS(=O)(=O)CCCS(=O)(=O)N1CC2CCCC1C2)C(F)F.
What is the InChIKey of 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide?
The InChIKey is QHIMLRFUBGYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N2O4S2/c1-2-13(14(15)16)17-23(19,20)7-4-8-24(21,22)18-10-11-5-3-6-12(18)9-11/h11-14,17H,2-10H2,1H3.
What are the key properties of 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide?
3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide has a molecular weight of 388.50 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-azabicyclo[3.2.1]octan-6-ylsulfonyl)-N-(1,1-difluorobutan-2-yl)propane-1-sulfonamide is sourced from PubChem (CID 167789957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).