N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide

C23H28FNO3S2 — CID 172994619

IUPACN-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide
SMILESCSc1ccccc1-c1ccc(C(=O)N(C)CC2(F)CCCCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H28FNO3S2/c1-25(16-23(24)13-7-4-8-14-23)22(26)19-12-11-17(15-21(19)30(3,27)28)18-9-5-6-10-20(18)29-2/h5-6,9-12,15H,4,7-8,13-14,16H2,1-3H3
InChIKeyPAFGSEZHUCSUMW-UHFFFAOYSA-N
MW449.61 g/mol
LogP5.22
Rot. Bonds6

About N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide

N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide (PubChem CID 172994619) has the molecular formula C23H28FNO3S2 and a molecular weight of 449.61 g/mol. Its IUPAC name is N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide
PubChem CID172994619
Molecular FormulaC23H28FNO3S2
Molecular Weight449.61 g/mol
Exact Mass449.15
IUPAC NameN-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide
SMILESCSc1ccccc1-c1ccc(C(=O)N(C)CC2(F)CCCCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H28FNO3S2/c1-25(16-23(24)13-7-4-8-14-23)22(26)19-12-11-17(15-21(19)30(3,27)28)18-9-5-6-10-20(18)29-2/h5-6,9-12,15H,4,7-8,13-14,16H2,1-3H3
InChIKeyPAFGSEZHUCSUMW-UHFFFAOYSA-N
XLogP5.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide?
The IUPAC name of N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide (CID 172994619) is N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide?
The canonical SMILES for N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide is CSc1ccccc1-c1ccc(C(=O)N(C)CC2(F)CCCCC2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide?
The InChIKey is PAFGSEZHUCSUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S2/c1-25(16-23(24)13-7-4-8-14-23)22(26)19-12-11-17(15-21(19)30(3,27)28)18-9-5-6-10-20(18)29-2/h5-6,9-12,15H,4,7-8,13-14,16H2,1-3H3.
What are the key properties of N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide?
N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide has a molecular weight of 449.61 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide is sourced from PubChem (CID 172994619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).