N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

C20H27F2N3O3S — CID 51346970

IUPACN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C20H27F2N3O3S/c1-12-20(13(2)28-24-12)29(26,27)25(3)17-7-4-14(5-8-17)19(23)11-15-10-16(21)6-9-18(15)22/h6,9-10,14,17,19H,4-5,7-8,11,23H2,1-3H3/t14?,17?,19-/m1/s1
InChIKeyJLHWRIRKEBHAQS-ITXXBFQVSA-N
MW427.52 g/mol
LogP3.32
Rot. Bonds6

About N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 51346970) has the molecular formula C20H27F2N3O3S and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
PubChem CID51346970
Molecular FormulaC20H27F2N3O3S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C20H27F2N3O3S/c1-12-20(13(2)28-24-12)29(26,27)25(3)17-7-4-14(5-8-17)19(23)11-15-10-16(21)6-9-18(15)22/h6,9-10,14,17,19H,4-5,7-8,11,23H2,1-3H3/t14?,17?,19-/m1/s1
InChIKeyJLHWRIRKEBHAQS-ITXXBFQVSA-N
XLogP3.32
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 51346970) is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(C)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,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is JLHWRIRKEBHAQS-ITXXBFQVSA-N. The full InChI is InChI=1S/C20H27F2N3O3S/c1-12-20(13(2)28-24-12)29(26,27)25(3)17-7-4-14(5-8-17)19(23)11-15-10-16(21)6-9-18(15)22/h6,9-10,14,17,19H,4-5,7-8,11,23H2,1-3H3/t14?,17?,19-/m1/s1.
What are the key properties of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 427.52 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 51346970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).