N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide

C17H23ClFNO4S — CID 142797504

IUPACN-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide
SMILESCC(C)C1CCC(OC(F)(Cl)S(=O)(=O)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H23ClFNO4S/c1-12(2)13-8-10-15(11-9-13)24-17(18,19)25(22,23)20-16(21)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,21)
InChIKeySNKRIOCMVOKHBG-UHFFFAOYSA-N
MW391.89 g/mol
LogP3.80
Rot. Bonds6

About N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide

N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide (PubChem CID 142797504) has the molecular formula C17H23ClFNO4S and a molecular weight of 391.89 g/mol. Its IUPAC name is N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide
PubChem CID142797504
Molecular FormulaC17H23ClFNO4S
Molecular Weight391.89 g/mol
Exact Mass391.10
IUPAC NameN-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide
SMILESCC(C)C1CCC(OC(F)(Cl)S(=O)(=O)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H23ClFNO4S/c1-12(2)13-8-10-15(11-9-13)24-17(18,19)25(22,23)20-16(21)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,21)
InChIKeySNKRIOCMVOKHBG-UHFFFAOYSA-N
XLogP3.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.89
LogP ≤ 53.80
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-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide?
The IUPAC name of N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide (CID 142797504) is N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide.
What is the SMILES notation for N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide?
The canonical SMILES for N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide is CC(C)C1CCC(OC(F)(Cl)S(=O)(=O)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide?
The InChIKey is SNKRIOCMVOKHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO4S/c1-12(2)13-8-10-15(11-9-13)24-17(18,19)25(22,23)20-16(21)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,21).
What are the key properties of N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide?
N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide has a molecular weight of 391.89 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-fluoro-(4-propan-2-ylcyclohexyl)oxymethyl]sulfonylbenzamide is sourced from PubChem (CID 142797504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).