4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide

C16H18F4N2O2S — CID 71584455

IUPAC4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)
InChIKeyJWHCFABOVLDALW-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.27
Rot. Bonds3

About 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide

4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 71584455) has the molecular formula C16H18F4N2O2S and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID71584455
Molecular FormulaC16H18F4N2O2S
Molecular Weight378.39 g/mol
Exact Mass378.10
IUPAC Name4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)
InChIKeyJWHCFABOVLDALW-UHFFFAOYSA-N
XLogP3.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide (CID 71584455) is 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F.
What is the InChIKey of 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is JWHCFABOVLDALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24).
What are the key properties of 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide?
4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 378.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 71584455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).