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

C16H21ClFNO4S — CID 140683935

IUPACN-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCCC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H21ClFNO4S/c17-16(18,23-12-11-13-7-3-1-4-8-13)24(21,22)19-15(20)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,19,20)
InChIKeyBKXNMAZBTHKEBP-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.55
Rot. Bonds7

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

N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide (PubChem CID 140683935) has the molecular formula C16H21ClFNO4S and a molecular weight of 377.87 g/mol. Its IUPAC name is N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide
PubChem CID140683935
Molecular FormulaC16H21ClFNO4S
Molecular Weight377.87 g/mol
Exact Mass377.09
IUPAC NameN-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCCC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H21ClFNO4S/c17-16(18,23-12-11-13-7-3-1-4-8-13)24(21,22)19-15(20)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,19,20)
InChIKeyBKXNMAZBTHKEBP-UHFFFAOYSA-N
XLogP3.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.55
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-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide?
The IUPAC name of N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide (CID 140683935) is N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide.
What is the SMILES notation for N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide?
The canonical SMILES for N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide is O=C(NS(=O)(=O)C(F)(Cl)OCCC1CCCCC1)c1ccccc1.
What is the InChIKey of N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide?
The InChIKey is BKXNMAZBTHKEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO4S/c17-16(18,23-12-11-13-7-3-1-4-8-13)24(21,22)19-15(20)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,19,20).
What are the key properties of N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide?
N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide has a molecular weight of 377.87 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-(2-cyclohexylethoxy)-fluoromethyl]sulfonylbenzamide is sourced from PubChem (CID 140683935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).