4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine

C21H25F2NO2S — CID 58344134

IUPAC4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H25F2NO2S/c1-24(2)18-8-3-15(4-9-18)14-27(25,26)19-10-5-16(6-11-19)20-12-7-17(22)13-21(20)23/h5-7,10-13,15,18H,3-4,8-9,14H2,1-2H3
InChIKeyTUDKBYLASREVOG-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.53
Rot. Bonds5

About 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine

4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 58344134) has the molecular formula C21H25F2NO2S and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine
PubChem CID58344134
Molecular FormulaC21H25F2NO2S
Molecular Weight393.50 g/mol
Exact Mass393.16
IUPAC Name4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H25F2NO2S/c1-24(2)18-8-3-15(4-9-18)14-27(25,26)19-10-5-16(6-11-19)20-12-7-17(22)13-21(20)23/h5-7,10-13,15,18H,3-4,8-9,14H2,1-2H3
InChIKeyTUDKBYLASREVOG-UHFFFAOYSA-N
XLogP4.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine (CID 58344134) is 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine is CN(C)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine?
The InChIKey is TUDKBYLASREVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO2S/c1-24(2)18-8-3-15(4-9-18)14-27(25,26)19-10-5-16(6-11-19)20-12-7-17(22)13-21(20)23/h5-7,10-13,15,18H,3-4,8-9,14H2,1-2H3.
What are the key properties of 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine?
4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 393.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 58344134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).