N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide

C19H22F3NO3S — CID 140839068

IUPACN-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C19H22F3NO3S/c1-11(24)17-13-6-12-7-14(17)10-18(8-12,9-13)23-27(25,26)16-4-2-15(3-5-16)19(20,21)22/h2-5,12-14,17,23H,6-10H2,1H3
InChIKeyGVCPENIMDWDOGO-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.77
Rot. Bonds4

About N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide

N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 140839068) has the molecular formula C19H22F3NO3S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID140839068
Molecular FormulaC19H22F3NO3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC NameN-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C19H22F3NO3S/c1-11(24)17-13-6-12-7-14(17)10-18(8-12,9-13)23-27(25,26)16-4-2-15(3-5-16)19(20,21)22/h2-5,12-14,17,23H,6-10H2,1H3
InChIKeyGVCPENIMDWDOGO-UHFFFAOYSA-N
XLogP3.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide (CID 140839068) is N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide is CC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2.
What is the InChIKey of N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GVCPENIMDWDOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3S/c1-11(24)17-13-6-12-7-14(17)10-18(8-12,9-13)23-27(25,26)16-4-2-15(3-5-16)19(20,21)22/h2-5,12-14,17,23H,6-10H2,1H3.
What are the key properties of N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide?
N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 401.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1-adamantyl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 140839068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).