N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide

C21H31NO4S — CID 585047

IUPACN-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1cc(OC)ccc1OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO4S/c1-4-20(21-11-14-7-15(12-21)9-16(8-14)13-21)22-27(23,24)19-10-17(25-2)5-6-18(19)26-3/h5-6,10,14-16,20,22H,4,7-9,11-13H2,1-3H3
InChIKeyJHBNOAODTQRPER-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.98
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide

N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 585047) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID585047
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC NameN-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1cc(OC)ccc1OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO4S/c1-4-20(21-11-14-7-15(12-21)9-16(8-14)13-21)22-27(23,24)19-10-17(25-2)5-6-18(19)26-3/h5-6,10,14-16,20,22H,4,7-9,11-13H2,1-3H3
InChIKeyJHBNOAODTQRPER-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide (CID 585047) is N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide is CCC(NS(=O)(=O)c1cc(OC)ccc1OC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is JHBNOAODTQRPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-4-20(21-11-14-7-15(12-21)9-16(8-14)13-21)22-27(23,24)19-10-17(25-2)5-6-18(19)26-3/h5-6,10,14-16,20,22H,4,7-9,11-13H2,1-3H3.
What are the key properties of N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide?
N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 393.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 585047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).