N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide

C18H23F2NO2S — CID 3274556

IUPACN-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23F2NO2S/c1-11(18-8-12-4-13(9-18)6-14(5-12)10-18)21-24(22,23)15-2-3-16(19)17(20)7-15/h2-3,7,11-14,21H,4-6,8-10H2,1H3
InChIKeyUCRYAXCLNDPCDW-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.85
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide

N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide (PubChem CID 3274556) has the molecular formula C18H23F2NO2S and a molecular weight of 355.45 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide
PubChem CID3274556
Molecular FormulaC18H23F2NO2S
Molecular Weight355.45 g/mol
Exact Mass355.14
IUPAC NameN-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23F2NO2S/c1-11(18-8-12-4-13(9-18)6-14(5-12)10-18)21-24(22,23)15-2-3-16(19)17(20)7-15/h2-3,7,11-14,21H,4-6,8-10H2,1H3
InChIKeyUCRYAXCLNDPCDW-UHFFFAOYSA-N
XLogP3.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]benzenesulfonamide
CID 40554657
N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
CID 19681573
N-[1-(1-adamantyl)ethyl]-4-ethylbenzenesulfonamide
CID 19681569
N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide
CID 29038200
N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline
CID 43111044
N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 19681579
N-[(1S)-1-[(1R,3R,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide
CID 98188857
N-[(1R)-1-[(1R,3R,6R,9S)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide
CID 124767455
N-[(1R)-1-[(1R,3S,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide
CID 98188856
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide
CID 114294366
N-but-3-yn-2-yl-3,4-difluorobenzenesulfonamide
CID 114419126

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide (CID 3274556) is N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide is CC(NS(=O)(=O)c1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is UCRYAXCLNDPCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO2S/c1-11(18-8-12-4-13(9-18)6-14(5-12)10-18)21-24(22,23)15-2-3-16(19)17(20)7-15/h2-3,7,11-14,21H,4-6,8-10H2,1H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide?
N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 355.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 3274556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).