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

C22H28F2N2O2S — CID 53326705

IUPACN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C22H28F2N2O2S/c1-29(27,28)26(15-16-5-3-2-4-6-16)20-10-7-17(8-11-20)22(25)14-18-13-19(23)9-12-21(18)24/h2-6,9,12-13,17,20,22H,7-8,10-11,14-15,25H2,1H3/t17?,20?,22-/m1/s1
InChIKeyGJFPOKRDCKMHQY-INXVGGANSA-N
MW422.54 g/mol
LogP3.86
Rot. Bonds7

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

N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide (PubChem CID 53326705) has the molecular formula C22H28F2N2O2S and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide
PubChem CID53326705
Molecular FormulaC22H28F2N2O2S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C22H28F2N2O2S/c1-29(27,28)26(15-16-5-3-2-4-6-16)20-10-7-17(8-11-20)22(25)14-18-13-19(23)9-12-21(18)24/h2-6,9,12-13,17,20,22H,7-8,10-11,14-15,25H2,1H3/t17?,20?,22-/m1/s1
InChIKeyGJFPOKRDCKMHQY-INXVGGANSA-N
XLogP3.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.86
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-benzylmethanesulfonamide?
The IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide (CID 53326705) is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide?
The canonical SMILES for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide is CS(=O)(=O)N(Cc1ccccc1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1.
What is the InChIKey of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide?
The InChIKey is GJFPOKRDCKMHQY-INXVGGANSA-N. The full InChI is InChI=1S/C22H28F2N2O2S/c1-29(27,28)26(15-16-5-3-2-4-6-16)20-10-7-17(8-11-20)22(25)14-18-13-19(23)9-12-21(18)24/h2-6,9,12-13,17,20,22H,7-8,10-11,14-15,25H2,1H3/t17?,20?,22-/m1/s1.
What are the key properties of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide?
N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-benzylmethanesulfonamide has a molecular weight of 422.54 g/mol, XLogP of 3.86, 7 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-benzylmethanesulfonamide is sourced from PubChem (CID 53326705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).