N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide

C21H26F2N2O2S — CID 53321621

IUPACN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide
SMILESCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26F2N2O2S/c1-25(28(26,27)19-5-3-2-4-6-19)18-10-7-15(8-11-18)21(24)14-16-13-17(22)9-12-20(16)23/h2-6,9,12-13,15,18,21H,7-8,10-11,14,24H2,1H3/t15?,18?,21-/m1/s1
InChIKeyPYXREBXMIVNEAI-ZYKWQNGHSA-N
MW408.51 g/mol
LogP3.71
Rot. Bonds6

About N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide

N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide (PubChem CID 53321621) has the molecular formula C21H26F2N2O2S and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide
PubChem CID53321621
Molecular FormulaC21H26F2N2O2S
Molecular Weight408.51 g/mol
Exact Mass408.17
IUPAC NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide
SMILESCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26F2N2O2S/c1-25(28(26,27)19-5-3-2-4-6-19)18-10-7-15(8-11-18)21(24)14-16-13-17(22)9-12-20(16)23/h2-6,9,12-13,15,18,21H,7-8,10-11,14,24H2,1H3/t15?,18?,21-/m1/s1
InChIKeyPYXREBXMIVNEAI-ZYKWQNGHSA-N
XLogP3.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide (CID 53321621) is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide is CN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide?
The InChIKey is PYXREBXMIVNEAI-ZYKWQNGHSA-N. The full InChI is InChI=1S/C21H26F2N2O2S/c1-25(28(26,27)19-5-3-2-4-6-19)18-10-7-15(8-11-18)21(24)14-16-13-17(22)9-12-20(16)23/h2-6,9,12-13,15,18,21H,7-8,10-11,14,24H2,1H3/t15?,18?,21-/m1/s1.
What are the key properties of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide?
N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide has a molecular weight of 408.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53321621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).