N-(2-adamantyl)-4-nitrobenzenesulfonamide

C16H20N2O4S — CID 807997

IUPACN-(2-adamantyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C16H20N2O4S/c19-18(20)14-1-3-15(4-2-14)23(21,22)17-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16-17H,5-9H2
InChIKeyCGVAXWZVKYZWIQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.70
Rot. Bonds4

About N-(2-adamantyl)-4-nitrobenzenesulfonamide

N-(2-adamantyl)-4-nitrobenzenesulfonamide (PubChem CID 807997) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(2-adamantyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-nitrobenzenesulfonamide
PubChem CID807997
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-(2-adamantyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C16H20N2O4S/c19-18(20)14-1-3-15(4-2-14)23(21,22)17-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16-17H,5-9H2
InChIKeyCGVAXWZVKYZWIQ-UHFFFAOYSA-N
XLogP2.70
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-adamantyl)-4-nitrobenzenesulfonamide (CID 807997) is N-(2-adamantyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-adamantyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-adamantyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of N-(2-adamantyl)-4-nitrobenzenesulfonamide?
The InChIKey is CGVAXWZVKYZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-18(20)14-1-3-15(4-2-14)23(21,22)17-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16-17H,5-9H2.
What are the key properties of N-(2-adamantyl)-4-nitrobenzenesulfonamide?
N-(2-adamantyl)-4-nitrobenzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 807997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).