N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide

C15H19ClFNO4S — CID 140683932

IUPACN-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCC1CCCCC1)c1ccccc1
InChIInChI=1S/C15H19ClFNO4S/c16-15(17,22-11-12-7-3-1-4-8-12)23(20,21)18-14(19)13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,18,19)
InChIKeyNEEQONLVJMJCRP-UHFFFAOYSA-N
MW363.84 g/mol
LogP3.16
Rot. Bonds6

About N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide

N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide (PubChem CID 140683932) has the molecular formula C15H19ClFNO4S and a molecular weight of 363.84 g/mol. Its IUPAC name is N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide
PubChem CID140683932
Molecular FormulaC15H19ClFNO4S
Molecular Weight363.84 g/mol
Exact Mass363.07
IUPAC NameN-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCC1CCCCC1)c1ccccc1
InChIInChI=1S/C15H19ClFNO4S/c16-15(17,22-11-12-7-3-1-4-8-12)23(20,21)18-14(19)13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,18,19)
InChIKeyNEEQONLVJMJCRP-UHFFFAOYSA-N
XLogP3.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide?
The IUPAC name of N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide (CID 140683932) is N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide.
What is the SMILES notation for N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide?
The canonical SMILES for N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide is O=C(NS(=O)(=O)C(F)(Cl)OCC1CCCCC1)c1ccccc1.
What is the InChIKey of N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide?
The InChIKey is NEEQONLVJMJCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO4S/c16-15(17,22-11-12-7-3-1-4-8-12)23(20,21)18-14(19)13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,18,19).
What are the key properties of N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide?
N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide has a molecular weight of 363.84 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-(cyclohexylmethoxy)-fluoromethyl]sulfonylbenzamide is sourced from PubChem (CID 140683932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).