N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide

C17H19ClF3NO2S — CID 3571994

IUPACN-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H19ClF3NO2S/c18-14-2-1-13(17(19,20)21)6-15(14)25(23,24)22-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,22H,3-5,7-9H2
InChIKeyFTXKVQLXUYHDDP-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.61
Rot. Bonds3

About N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide

N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 3571994) has the molecular formula C17H19ClF3NO2S and a molecular weight of 393.86 g/mol. Its IUPAC name is N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide
PubChem CID3571994
Molecular FormulaC17H19ClF3NO2S
Molecular Weight393.86 g/mol
Exact Mass393.08
IUPAC NameN-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H19ClF3NO2S/c18-14-2-1-13(17(19,20)21)6-15(14)25(23,24)22-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,22H,3-5,7-9H2
InChIKeyFTXKVQLXUYHDDP-UHFFFAOYSA-N
XLogP4.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide (CID 3571994) is N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FTXKVQLXUYHDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NO2S/c18-14-2-1-13(17(19,20)21)6-15(14)25(23,24)22-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,22H,3-5,7-9H2.
What are the key properties of N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 393.86 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3571994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).