N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide

C13H22N2O5S2 — CID 4919367

IUPACN,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O5S2/c1-4-15(5-2)22(18,19)13-8-6-12(7-9-13)20-11-10-14-21(3,16)17/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyAMBJWMCZFWWVDK-UHFFFAOYSA-N
MW350.46 g/mol
LogP0.65
Rot. Bonds9

About N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide

N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide (PubChem CID 4919367) has the molecular formula C13H22N2O5S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide
PubChem CID4919367
Molecular FormulaC13H22N2O5S2
Molecular Weight350.46 g/mol
Exact Mass350.10
IUPAC NameN,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O5S2/c1-4-15(5-2)22(18,19)13-8-6-12(7-9-13)20-11-10-14-21(3,16)17/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyAMBJWMCZFWWVDK-UHFFFAOYSA-N
XLogP0.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide (CID 4919367) is N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1.
What is the InChIKey of N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide?
The InChIKey is AMBJWMCZFWWVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S2/c1-4-15(5-2)22(18,19)13-8-6-12(7-9-13)20-11-10-14-21(3,16)17/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide?
N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide has a molecular weight of 350.46 g/mol, XLogP of 0.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide is sourced from PubChem (CID 4919367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).