N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide

C21H37NO3S — CID 71460250

IUPACN-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)NCC(O)c1ccc(C)cc1
InChIInChI=1S/C21H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-17-26(24,25)22-18-21(23)20-15-13-19(2)14-16-20/h13-16,21-23H,3-12,17-18H2,1-2H3
InChIKeyPZMZSKXPKZCOSO-UHFFFAOYSA-N
MW383.60 g/mol
LogP4.87
Rot. Bonds15

About N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide

N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide (PubChem CID 71460250) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide
PubChem CID71460250
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC NameN-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)NCC(O)c1ccc(C)cc1
InChIInChI=1S/C21H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-17-26(24,25)22-18-21(23)20-15-13-19(2)14-16-20/h13-16,21-23H,3-12,17-18H2,1-2H3
InChIKeyPZMZSKXPKZCOSO-UHFFFAOYSA-N
XLogP4.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide (CID 71460250) is N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide is CCCCCCCCCCCCS(=O)(=O)NCC(O)c1ccc(C)cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide?
The InChIKey is PZMZSKXPKZCOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-17-26(24,25)22-18-21(23)20-15-13-19(2)14-16-20/h13-16,21-23H,3-12,17-18H2,1-2H3.
What are the key properties of N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide?
N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide has a molecular weight of 383.60 g/mol, XLogP of 4.87, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide is sourced from PubChem (CID 71460250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).