N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide

C16H19ClINO2S — CID 564879

IUPACN-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1I
InChIInChI=1S/C16H19ClINO2S/c17-13-1-2-15(14(18)6-13)22(20,21)19-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,19H,3-5,7-9H2
InChIKeyNOAODUXVJQFNIA-UHFFFAOYSA-N
MW451.76 g/mol
LogP4.19
Rot. Bonds3

About N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide

N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide (PubChem CID 564879) has the molecular formula C16H19ClINO2S and a molecular weight of 451.76 g/mol. Its IUPAC name is N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide
PubChem CID564879
Molecular FormulaC16H19ClINO2S
Molecular Weight451.76 g/mol
Exact Mass450.99
IUPAC NameN-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1I
InChIInChI=1S/C16H19ClINO2S/c17-13-1-2-15(14(18)6-13)22(20,21)19-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,19H,3-5,7-9H2
InChIKeyNOAODUXVJQFNIA-UHFFFAOYSA-N
XLogP4.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.76
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide (CID 564879) is N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide is O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1I.
What is the InChIKey of N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide?
The InChIKey is NOAODUXVJQFNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClINO2S/c17-13-1-2-15(14(18)6-13)22(20,21)19-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,19H,3-5,7-9H2.
What are the key properties of N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide?
N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide has a molecular weight of 451.76 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-chloro-2-iodobenzenesulfonamide is sourced from PubChem (CID 564879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).