N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide

C18H22Cl3NO2S — CID 40845451

IUPACN-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22Cl3NO2S/c1-9(18-12-3-10-2-11(5-12)6-13(18)4-10)22-25(23,24)17-8-15(20)14(19)7-16(17)21/h7-13,18,22H,2-6H2,1H3/t9-,10?,11?,12?,13?,18?/m0/s1
InChIKeyNEMGAFSQKUFJSM-YIZLWERLSA-N
MW422.81 g/mol
LogP5.39
Rot. Bonds4

About N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide

N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide (PubChem CID 40845451) has the molecular formula C18H22Cl3NO2S and a molecular weight of 422.81 g/mol. Its IUPAC name is N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide
PubChem CID40845451
Molecular FormulaC18H22Cl3NO2S
Molecular Weight422.81 g/mol
Exact Mass421.04
IUPAC NameN-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22Cl3NO2S/c1-9(18-12-3-10-2-11(5-12)6-13(18)4-10)22-25(23,24)17-8-15(20)14(19)7-16(17)21/h7-13,18,22H,2-6H2,1H3/t9-,10?,11?,12?,13?,18?/m0/s1
InChIKeyNEMGAFSQKUFJSM-YIZLWERLSA-N
XLogP5.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.81
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide (CID 40845451) is N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide is C[C@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide?
The InChIKey is NEMGAFSQKUFJSM-YIZLWERLSA-N. The full InChI is InChI=1S/C18H22Cl3NO2S/c1-9(18-12-3-10-2-11(5-12)6-13(18)4-10)22-25(23,24)17-8-15(20)14(19)7-16(17)21/h7-13,18,22H,2-6H2,1H3/t9-,10?,11?,12?,13?,18?/m0/s1.
What are the key properties of N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide?
N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide has a molecular weight of 422.81 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-adamantyl)ethyl]-2,4,5-trichlorobenzenesulfonamide is sourced from PubChem (CID 40845451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).