N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide

C19H26ClNO4S — CID 3923940

IUPACN-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26ClNO4S/c1-24-17-3-2-16(20)9-18(17)26(22,23)21-4-5-25-19-10-13-6-14(11-19)8-15(7-13)12-19/h2-3,9,13-15,21H,4-8,10-12H2,1H3
InChIKeyBZFMLJKJGXZUSJ-UHFFFAOYSA-N
MW399.94 g/mol
LogP3.61
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide (PubChem CID 3923940) has the molecular formula C19H26ClNO4S and a molecular weight of 399.94 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide
PubChem CID3923940
Molecular FormulaC19H26ClNO4S
Molecular Weight399.94 g/mol
Exact Mass399.13
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26ClNO4S/c1-24-17-3-2-16(20)9-18(17)26(22,23)21-4-5-25-19-10-13-6-14(11-19)8-15(7-13)12-19/h2-3,9,13-15,21H,4-8,10-12H2,1H3
InChIKeyBZFMLJKJGXZUSJ-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide (CID 3923940) is N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide?
The InChIKey is BZFMLJKJGXZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4S/c1-24-17-3-2-16(20)9-18(17)26(22,23)21-4-5-25-19-10-13-6-14(11-19)8-15(7-13)12-19/h2-3,9,13-15,21H,4-8,10-12H2,1H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide has a molecular weight of 399.94 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-5-chloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 3923940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).