N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide

C12H17NO4S — CID 70468040

IUPACN-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
SMILESCC(=O)Cc1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-10(14)9-11-3-5-12(6-4-11)17-8-7-13-18(2,15)16/h3-6,13H,7-9H2,1-2H3
InChIKeyWNSHYZBAAVVMRG-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.75
Rot. Bonds7

About N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide

N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide (PubChem CID 70468040) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
PubChem CID70468040
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameN-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
SMILESCC(=O)Cc1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-10(14)9-11-3-5-12(6-4-11)17-8-7-13-18(2,15)16/h3-6,13H,7-9H2,1-2H3
InChIKeyWNSHYZBAAVVMRG-UHFFFAOYSA-N
XLogP0.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-oxopropyl)phenoxy]ethyl]acetamide
CID 70467709
1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
CID 106725005
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-one;hydrochloride
CID 3079549
potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate
CID 59296872
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one
CID 67832749
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one
CID 116615978
2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide
CID 123600266
2-[4-(aminomethyl)phenoxy]-N-[2-(methanesulfonamido)ethyl]acetamide
CID 43545869

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide (CID 70468040) is N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide is CC(=O)Cc1ccc(OCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide?
The InChIKey is WNSHYZBAAVVMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10(14)9-11-3-5-12(6-4-11)17-8-7-13-18(2,15)16/h3-6,13H,7-9H2,1-2H3.
What are the key properties of N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide?
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide has a molecular weight of 271.34 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 70468040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).