N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide

C21H27ClFNO3S — CID 157100793

IUPACN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(Cl)cc1F)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27ClFNO3S/c1-21(2,24-28(26,27)19-4-3-16(22)10-18(19)23)20(25)11-17-14-6-12-5-13(8-14)9-15(17)7-12/h3-4,10,12-15,17,24H,5-9,11H2,1-2H3
InChIKeyLWAIGPKGNZFBHC-UHFFFAOYSA-N
MW427.97 g/mol
LogP4.57
Rot. Bonds6

About N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide

N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide (PubChem CID 157100793) has the molecular formula C21H27ClFNO3S and a molecular weight of 427.97 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide
PubChem CID157100793
Molecular FormulaC21H27ClFNO3S
Molecular Weight427.97 g/mol
Exact Mass427.14
IUPAC NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(Cl)cc1F)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27ClFNO3S/c1-21(2,24-28(26,27)19-4-3-16(22)10-18(19)23)20(25)11-17-14-6-12-5-13(8-14)9-15(17)7-12/h3-4,10,12-15,17,24H,5-9,11H2,1-2H3
InChIKeyLWAIGPKGNZFBHC-UHFFFAOYSA-N
XLogP4.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.97
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide (CID 157100793) is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide is CC(C)(NS(=O)(=O)c1ccc(Cl)cc1F)C(=O)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide?
The InChIKey is LWAIGPKGNZFBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFNO3S/c1-21(2,24-28(26,27)19-4-3-16(22)10-18(19)23)20(25)11-17-14-6-12-5-13(8-14)9-15(17)7-12/h3-4,10,12-15,17,24H,5-9,11H2,1-2H3.
What are the key properties of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide?
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide has a molecular weight of 427.97 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 157100793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).