2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide

C21H27ClFNO4S — CID 147796271

IUPAC2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C21H27ClFNO4S/c1-20(2,24-29(27,28)18-4-3-15(23)7-17(18)22)19(25)8-16-13-5-12-6-14(16)11-21(26,9-12)10-13/h3-4,7,12-14,16,24,26H,5-6,8-11H2,1-2H3
InChIKeyHKPVMHHBCKFJMC-UHFFFAOYSA-N
MW443.97 g/mol
LogP3.68
Rot. Bonds6

About 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide

2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide (PubChem CID 147796271) has the molecular formula C21H27ClFNO4S and a molecular weight of 443.97 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
PubChem CID147796271
Molecular FormulaC21H27ClFNO4S
Molecular Weight443.97 g/mol
Exact Mass443.13
IUPAC Name2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C21H27ClFNO4S/c1-20(2,24-29(27,28)18-4-3-15(23)7-17(18)22)19(25)8-16-13-5-12-6-14(16)11-21(26,9-12)10-13/h3-4,7,12-14,16,24,26H,5-6,8-11H2,1-2H3
InChIKeyHKPVMHHBCKFJMC-UHFFFAOYSA-N
XLogP3.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.97
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide (CID 147796271) is 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide is CC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is HKPVMHHBCKFJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFNO4S/c1-20(2,24-29(27,28)18-4-3-15(23)7-17(18)22)19(25)8-16-13-5-12-6-14(16)11-21(26,9-12)10-13/h3-4,7,12-14,16,24,26H,5-6,8-11H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide?
2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 443.97 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 147796271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).