N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide

C19H26ClNO3S — CID 585511

IUPACN-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C19H26ClNO3S/c1-24-18-9-16(2-3-17(18)20)25(22,23)21-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h2-3,9,13-15,21H,4-8,10-12H2,1H3
InChIKeyVQTQOSJILUJJEE-UHFFFAOYSA-N
MW383.94 g/mol
LogP4.23
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide

N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide (PubChem CID 585511) has the molecular formula C19H26ClNO3S and a molecular weight of 383.94 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide
PubChem CID585511
Molecular FormulaC19H26ClNO3S
Molecular Weight383.94 g/mol
Exact Mass383.13
IUPAC NameN-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C19H26ClNO3S/c1-24-18-9-16(2-3-17(18)20)25(22,23)21-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h2-3,9,13-15,21H,4-8,10-12H2,1H3
InChIKeyVQTQOSJILUJJEE-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide (CID 585511) is N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1Cl.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide?
The InChIKey is VQTQOSJILUJJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3S/c1-24-18-9-16(2-3-17(18)20)25(22,23)21-5-4-19-10-13-6-14(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-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide?
N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide has a molecular weight of 383.94 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-4-chloro-3-methoxybenzenesulfonamide is sourced from PubChem (CID 585511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).