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

C17H23ClFNO4S — CID 140683929

IUPACN-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCCC1CCCCCC1)c1ccccc1
InChIInChI=1S/C17H23ClFNO4S/c18-17(19,24-13-12-14-8-4-1-2-5-9-14)25(22,23)20-16(21)15-10-6-3-7-11-15/h3,6-7,10-11,14H,1-2,4-5,8-9,12-13H2,(H,20,21)
InChIKeyICRBMPPBEBEYMJ-UHFFFAOYSA-N
MW391.89 g/mol
LogP3.94
Rot. Bonds7

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

N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide (PubChem CID 140683929) has the molecular formula C17H23ClFNO4S and a molecular weight of 391.89 g/mol. Its IUPAC name is N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide
PubChem CID140683929
Molecular FormulaC17H23ClFNO4S
Molecular Weight391.89 g/mol
Exact Mass391.10
IUPAC NameN-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCCC1CCCCCC1)c1ccccc1
InChIInChI=1S/C17H23ClFNO4S/c18-17(19,24-13-12-14-8-4-1-2-5-9-14)25(22,23)20-16(21)15-10-6-3-7-11-15/h3,6-7,10-11,14H,1-2,4-5,8-9,12-13H2,(H,20,21)
InChIKeyICRBMPPBEBEYMJ-UHFFFAOYSA-N
XLogP3.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.89
LogP ≤ 53.94
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-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide?
The IUPAC name of N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide (CID 140683929) is N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide.
What is the SMILES notation for N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide?
The canonical SMILES for N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide is O=C(NS(=O)(=O)C(F)(Cl)OCCC1CCCCCC1)c1ccccc1.
What is the InChIKey of N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide?
The InChIKey is ICRBMPPBEBEYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO4S/c18-17(19,24-13-12-14-8-4-1-2-5-9-14)25(22,23)20-16(21)15-10-6-3-7-11-15/h3,6-7,10-11,14H,1-2,4-5,8-9,12-13H2,(H,20,21).
What are the key properties of N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide?
N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide has a molecular weight of 391.89 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-(2-cycloheptylethoxy)-fluoromethyl]sulfonylbenzamide is sourced from PubChem (CID 140683929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).