N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide

C16H21NO6S2 — CID 22621200

IUPACN-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide
SMILESCCN(c1cc(S(C)(=O)=O)ccc1C(=O)CC(=O)C1CC1)S(C)(=O)=O
InChIInChI=1S/C16H21NO6S2/c1-4-17(25(3,22)23)14-9-12(24(2,20)21)7-8-13(14)16(19)10-15(18)11-5-6-11/h7-9,11H,4-6,10H2,1-3H3
InChIKeyJZOCQGSZADDEPP-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.43
Rot. Bonds8

About N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide

N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide (PubChem CID 22621200) has the molecular formula C16H21NO6S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide
PubChem CID22621200
Molecular FormulaC16H21NO6S2
Molecular Weight387.48 g/mol
Exact Mass387.08
IUPAC NameN-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide
SMILESCCN(c1cc(S(C)(=O)=O)ccc1C(=O)CC(=O)C1CC1)S(C)(=O)=O
InChIInChI=1S/C16H21NO6S2/c1-4-17(25(3,22)23)14-9-12(24(2,20)21)7-8-13(14)16(19)10-15(18)11-5-6-11/h7-9,11H,4-6,10H2,1-3H3
InChIKeyJZOCQGSZADDEPP-UHFFFAOYSA-N
XLogP1.43
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide (CID 22621200) is N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide is CCN(c1cc(S(C)(=O)=O)ccc1C(=O)CC(=O)C1CC1)S(C)(=O)=O.
What is the InChIKey of N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide?
The InChIKey is JZOCQGSZADDEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S2/c1-4-17(25(3,22)23)14-9-12(24(2,20)21)7-8-13(14)16(19)10-15(18)11-5-6-11/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide?
N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide has a molecular weight of 387.48 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 22621200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).