N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide

C21H35N3O4S — CID 20630059

IUPACN-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCc1cc(N2CC(C)OC(C)C2)ccc1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C21H35N3O4S/c1-15(2)29(26,27)22-11-7-6-8-21(25)23-20-10-9-19(12-16(20)3)24-13-17(4)28-18(5)14-24/h9-10,12,15,17-18,22H,6-8,11,13-14H2,1-5H3,(H,23,25)
InChIKeyAAVVTRWCKZCBIQ-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.05
Rot. Bonds9

About N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 20630059) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID20630059
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC NameN-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCc1cc(N2CC(C)OC(C)C2)ccc1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C21H35N3O4S/c1-15(2)29(26,27)22-11-7-6-8-21(25)23-20-10-9-19(12-16(20)3)24-13-17(4)28-18(5)14-24/h9-10,12,15,17-18,22H,6-8,11,13-14H2,1-5H3,(H,23,25)
InChIKeyAAVVTRWCKZCBIQ-UHFFFAOYSA-N
XLogP3.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 20630059) is N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide is Cc1cc(N2CC(C)OC(C)C2)ccc1NC(=O)CCCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is AAVVTRWCKZCBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4S/c1-15(2)29(26,27)22-11-7-6-8-21(25)23-20-10-9-19(12-16(20)3)24-13-17(4)28-18(5)14-24/h9-10,12,15,17-18,22H,6-8,11,13-14H2,1-5H3,(H,23,25).
What are the key properties of N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 425.60 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 20630059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).