N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide

C22H37N3O4S — CID 20629139

IUPACN-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCc1cc(N2CC(C)OC(C)C2C)ccc1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C22H37N3O4S/c1-15(2)30(27,28)23-12-8-7-9-22(26)24-21-11-10-20(13-16(21)3)25-14-17(4)29-19(6)18(25)5/h10-11,13,15,17-19,23H,7-9,12,14H2,1-6H3,(H,24,26)
InChIKeyRWYYIPZDYBWSIU-UHFFFAOYSA-N
MW439.62 g/mol
LogP3.43
Rot. Bonds9

About N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 20629139) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID20629139
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC NameN-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCc1cc(N2CC(C)OC(C)C2C)ccc1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C22H37N3O4S/c1-15(2)30(27,28)23-12-8-7-9-22(26)24-21-11-10-20(13-16(21)3)25-14-17(4)29-19(6)18(25)5/h10-11,13,15,17-19,23H,7-9,12,14H2,1-6H3,(H,24,26)
InChIKeyRWYYIPZDYBWSIU-UHFFFAOYSA-N
XLogP3.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 20629139) is N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide is Cc1cc(N2CC(C)OC(C)C2C)ccc1NC(=O)CCCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is RWYYIPZDYBWSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-15(2)30(27,28)23-12-8-7-9-22(26)24-21-11-10-20(13-16(21)3)25-14-17(4)29-19(6)18(25)5/h10-11,13,15,17-19,23H,7-9,12,14H2,1-6H3,(H,24,26).
What are the key properties of N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 439.62 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(2,3,6-trimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 20629139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).