N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide

C22H24FNO4S — CID 152876740

IUPACN-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide
SMILESCN(C(=O)C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H24FNO4S/c1-24(22(26)17-6-3-2-4-7-17)29(27,28)20-9-5-8-18(15-20)21(25)14-16-10-12-19(23)13-11-16/h5,8-13,15,17H,2-4,6-7,14H2,1H3
InChIKeyUAOMGOLIUPXPPU-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.98
Rot. Bonds6

About N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide

N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide (PubChem CID 152876740) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide
PubChem CID152876740
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC NameN-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide
SMILESCN(C(=O)C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H24FNO4S/c1-24(22(26)17-6-3-2-4-7-17)29(27,28)20-9-5-8-18(15-20)21(25)14-16-10-12-19(23)13-11-16/h5,8-13,15,17H,2-4,6-7,14H2,1H3
InChIKeyUAOMGOLIUPXPPU-UHFFFAOYSA-N
XLogP3.98
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide (CID 152876740) is N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide is CN(C(=O)C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide?
The InChIKey is UAOMGOLIUPXPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-24(22(26)17-6-3-2-4-7-17)29(27,28)20-9-5-8-18(15-20)21(25)14-16-10-12-19(23)13-11-16/h5,8-13,15,17H,2-4,6-7,14H2,1H3.
What are the key properties of N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide?
N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide has a molecular weight of 417.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-fluorophenyl)acetyl]phenyl]sulfonyl-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 152876740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).