N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide

C15H17ClF3NO4S — CID 140761409

IUPACN-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCC1CCCC(F)(F)C1)c1ccccc1
InChIInChI=1S/C15H17ClF3NO4S/c16-15(19,24-10-11-5-4-8-14(17,18)9-11)25(22,23)20-13(21)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,20,21)
InChIKeyAWFWMBORMRAKBL-UHFFFAOYSA-N
MW399.82 g/mol
LogP3.41
Rot. Bonds6

About N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide

N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide (PubChem CID 140761409) has the molecular formula C15H17ClF3NO4S and a molecular weight of 399.82 g/mol. Its IUPAC name is N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide
PubChem CID140761409
Molecular FormulaC15H17ClF3NO4S
Molecular Weight399.82 g/mol
Exact Mass399.05
IUPAC NameN-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OCC1CCCC(F)(F)C1)c1ccccc1
InChIInChI=1S/C15H17ClF3NO4S/c16-15(19,24-10-11-5-4-8-14(17,18)9-11)25(22,23)20-13(21)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,20,21)
InChIKeyAWFWMBORMRAKBL-UHFFFAOYSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.41
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-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide?
The IUPAC name of N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide (CID 140761409) is N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide.
What is the SMILES notation for N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide?
The canonical SMILES for N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide is O=C(NS(=O)(=O)C(F)(Cl)OCC1CCCC(F)(F)C1)c1ccccc1.
What is the InChIKey of N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide?
The InChIKey is AWFWMBORMRAKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO4S/c16-15(19,24-10-11-5-4-8-14(17,18)9-11)25(22,23)20-13(21)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,20,21).
What are the key properties of N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide?
N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide has a molecular weight of 399.82 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-[(3,3-difluorocyclohexyl)methoxy]-fluoromethyl]sulfonylbenzamide is sourced from PubChem (CID 140761409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).