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

C22H25F5N2O3S — CID 53317566

IUPACN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H25F5N2O3S/c1-29(33(30,31)19-9-7-18(8-10-19)32-22(25,26)27)17-5-2-14(3-6-17)21(28)13-15-12-16(23)4-11-20(15)24/h4,7-12,14,17,21H,2-3,5-6,13,28H2,1H3/t14?,17?,21-/m1/s1
InChIKeyFFZPNDJBLXYDHE-KDDGLUCOSA-N
MW492.51 g/mol
LogP4.61
Rot. Bonds7

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

N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 53317566) has the molecular formula C22H25F5N2O3S and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID53317566
Molecular FormulaC22H25F5N2O3S
Molecular Weight492.51 g/mol
Exact Mass492.15
IUPAC NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H25F5N2O3S/c1-29(33(30,31)19-9-7-18(8-10-19)32-22(25,26)27)17-5-2-14(3-6-17)21(28)13-15-12-16(23)4-11-20(15)24/h4,7-12,14,17,21H,2-3,5-6,13,28H2,1H3/t14?,17?,21-/m1/s1
InChIKeyFFZPNDJBLXYDHE-KDDGLUCOSA-N
XLogP4.61
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide (CID 53317566) is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide is CN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FFZPNDJBLXYDHE-KDDGLUCOSA-N. The full InChI is InChI=1S/C22H25F5N2O3S/c1-29(33(30,31)19-9-7-18(8-10-19)32-22(25,26)27)17-5-2-14(3-6-17)21(28)13-15-12-16(23)4-11-20(15)24/h4,7-12,14,17,21H,2-3,5-6,13,28H2,1H3/t14?,17?,21-/m1/s1.
What are the key properties of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 492.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 53317566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).