N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide

C14H15Cl2NO4S — CID 23303132

IUPACN-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(C(=O)CC(=O)C2CC2)ccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C14H15Cl2NO4S/c1-17(22(2,20)21)14-9(5-6-10(15)13(14)16)12(19)7-11(18)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCBFOELXQXWNINS-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.94
Rot. Bonds6

About N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide

N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 23303132) has the molecular formula C14H15Cl2NO4S and a molecular weight of 364.25 g/mol. Its IUPAC name is N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide
PubChem CID23303132
Molecular FormulaC14H15Cl2NO4S
Molecular Weight364.25 g/mol
Exact Mass363.01
IUPAC NameN-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(C(=O)CC(=O)C2CC2)ccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C14H15Cl2NO4S/c1-17(22(2,20)21)14-9(5-6-10(15)13(14)16)12(19)7-11(18)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCBFOELXQXWNINS-UHFFFAOYSA-N
XLogP2.94
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide (CID 23303132) is N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide is CN(c1c(C(=O)CC(=O)C2CC2)ccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is CBFOELXQXWNINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4S/c1-17(22(2,20)21)14-9(5-6-10(15)13(14)16)12(19)7-11(18)8-3-4-8/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide?
N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 364.25 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dichloro-6-(3-cyclopropyl-3-oxopropanoyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 23303132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).