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

C19H25Cl2NO3S — CID 3631611

IUPACN-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide
SMILESCOc1c(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc(Cl)c1Cl
InChIInChI=1S/C19H25Cl2NO3S/c1-25-18-16(3-2-15(20)17(18)21)26(23,24)22-5-4-19-9-12-6-13(10-19)8-14(7-12)11-19/h2-3,12-14,22H,4-11H2,1H3
InChIKeyPQXDKQFRLDGRME-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.89
Rot. Bonds6

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

N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide (PubChem CID 3631611) has the molecular formula C19H25Cl2NO3S and a molecular weight of 418.39 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide
PubChem CID3631611
Molecular FormulaC19H25Cl2NO3S
Molecular Weight418.39 g/mol
Exact Mass417.09
IUPAC NameN-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide
SMILESCOc1c(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc(Cl)c1Cl
InChIInChI=1S/C19H25Cl2NO3S/c1-25-18-16(3-2-15(20)17(18)21)26(23,24)22-5-4-19-9-12-6-13(10-19)8-14(7-12)11-19/h2-3,12-14,22H,4-11H2,1H3
InChIKeyPQXDKQFRLDGRME-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.89
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]-3,4-dichloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide (CID 3631611) is N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide is COc1c(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc(Cl)c1Cl.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The InChIKey is PQXDKQFRLDGRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2NO3S/c1-25-18-16(3-2-15(20)17(18)21)26(23,24)22-5-4-19-9-12-6-13(10-19)8-14(7-12)11-19/h2-3,12-14,22H,4-11H2,1H3.
What are the key properties of N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
N-[2-(1-adamantyl)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide has a molecular weight of 418.39 g/mol, XLogP of 4.89, 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]-3,4-dichloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 3631611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).