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

C20H25F2N3O2S — CID 53318856

IUPACN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide
SMILESCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C20H25F2N3O2S/c1-25(28(26,27)18-3-2-10-24-13-18)17-7-4-14(5-8-17)20(23)12-15-11-16(21)6-9-19(15)22/h2-3,6,9-11,13-14,17,20H,4-5,7-8,12,23H2,1H3/t14?,17?,20-/m1/s1
InChIKeySVWPUHXARPXPOH-CODVMQSSSA-N
MW409.50 g/mol
LogP3.11
Rot. Bonds6

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

N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide (PubChem CID 53318856) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide
PubChem CID53318856
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide
SMILESCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C20H25F2N3O2S/c1-25(28(26,27)18-3-2-10-24-13-18)17-7-4-14(5-8-17)20(23)12-15-11-16(21)6-9-19(15)22/h2-3,6,9-11,13-14,17,20H,4-5,7-8,12,23H2,1H3/t14?,17?,20-/m1/s1
InChIKeySVWPUHXARPXPOH-CODVMQSSSA-N
XLogP3.11
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.11
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-methylpyridine-3-sulfonamide?
The IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide (CID 53318856) is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide is CN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccnc1.
What is the InChIKey of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide?
The InChIKey is SVWPUHXARPXPOH-CODVMQSSSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c1-25(28(26,27)18-3-2-10-24-13-18)17-7-4-14(5-8-17)20(23)12-15-11-16(21)6-9-19(15)22/h2-3,6,9-11,13-14,17,20H,4-5,7-8,12,23H2,1H3/t14?,17?,20-/m1/s1.
What are the key properties of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide?
N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylpyridine-3-sulfonamide has a molecular weight of 409.50 g/mol, XLogP of 3.11, 6 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-methylpyridine-3-sulfonamide is sourced from PubChem (CID 53318856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).