N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide

C15H23NO4S — CID 20719717

IUPACN-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide
SMILESCC(=O)CCCOc1ccc(CC(C)NS(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-12(16-21(3,18)19)11-14-6-8-15(9-7-14)20-10-4-5-13(2)17/h6-9,12,16H,4-5,10-11H2,1-3H3
InChIKeyNEDFGQFCBNURCB-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.91
Rot. Bonds9

About N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide

N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide (PubChem CID 20719717) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide
PubChem CID20719717
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide
SMILESCC(=O)CCCOc1ccc(CC(C)NS(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-12(16-21(3,18)19)11-14-6-8-15(9-7-14)20-10-4-5-13(2)17/h6-9,12,16H,4-5,10-11H2,1-3H3
InChIKeyNEDFGQFCBNURCB-UHFFFAOYSA-N
XLogP1.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.91
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-[(2S)-1-(4-bromophenyl)propan-2-yl]methanesulfonamide
CID 94145530
1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine
CID 115494825
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
CID 70468040
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202
6-(4-butylphenoxy)hexan-2-one
CID 115492852
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide (CID 20719717) is N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide is CC(=O)CCCOc1ccc(CC(C)NS(C)(=O)=O)cc1.
What is the InChIKey of N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide?
The InChIKey is NEDFGQFCBNURCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12(16-21(3,18)19)11-14-6-8-15(9-7-14)20-10-4-5-13(2)17/h6-9,12,16H,4-5,10-11H2,1-3H3.
What are the key properties of N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide?
N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 20719717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).