N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide

C13H15ClFNO4S — CID 140663551

IUPACN-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCCC1CC1)c1ccccc1
InChIInChI=1S/C13H15ClFNO4S/c14-13(15,20-9-8-10-6-7-10)21(18,19)16-12(17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,16,17)
InChIKeyBAJVFMDOIKXWSR-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.38
Rot. Bonds7

About N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide

N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide (PubChem CID 140663551) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide
PubChem CID140663551
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC NameN-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCCC1CC1)c1ccccc1
InChIInChI=1S/C13H15ClFNO4S/c14-13(15,20-9-8-10-6-7-10)21(18,19)16-12(17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,16,17)
InChIKeyBAJVFMDOIKXWSR-UHFFFAOYSA-N
XLogP2.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide
CID 140683935
N-(trifluoromethylsulfonyl)benzamide
CID 12023043
N-[(1-benzoylazetidin-3-yl)methoxy-cyclopropyl-fluoromethyl]sulfonylbenzamide
CID 140761387
[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate
CID 155170716
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-[2-(cyclopropylmethylamino)-2-oxoethyl]benzamide
CID 25469630
N-[2-(1-sulfamoylpiperidin-4-yl)ethyl]benzamide
CID 69135491
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
N-(oxan-4-ylsulfonyl)benzamide
CID 47479884
benzoylsulfamoyl benzoate
CID 57250029
N-(ethylsulfamoyl)benzamide
CID 154250118
phenyl N-benzoylsulfamate
CID 165129244

Frequently Asked Questions

What is the IUPAC name of N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide?
The IUPAC name of N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide (CID 140663551) is N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide.
What is the SMILES notation for N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide?
The canonical SMILES for N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide is O=C(NS(=O)(=O)C(F)(Cl)OCCC1CC1)c1ccccc1.
What is the InChIKey of N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide?
The InChIKey is BAJVFMDOIKXWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c14-13(15,20-9-8-10-6-7-10)21(18,19)16-12(17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,16,17).
What are the key properties of N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide?
N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide has a molecular weight of 335.78 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-(2-cyclopropylethoxy)-fluoromethyl]sulfonylbenzamide is sourced from PubChem (CID 140663551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).