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

C21H35N3O5S — CID 71040360

IUPACN-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1CN(C(O)c2cccc(NC(=O)CCCCNS(=O)(=O)C(C)C)c2)CC(C)O1
InChIInChI=1S/C21H35N3O5S/c1-15(2)30(27,28)22-11-6-5-10-20(25)23-19-9-7-8-18(12-19)21(26)24-13-16(3)29-17(4)14-24/h7-9,12,15-17,21-22,26H,5-6,10-11,13-14H2,1-4H3,(H,23,25)
InChIKeyQCTJIWOAWCCQEW-UHFFFAOYSA-N
MW441.59 g/mol
LogP2.22
Rot. Bonds10

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

N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 71040360) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID71040360
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC NameN-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1CN(C(O)c2cccc(NC(=O)CCCCNS(=O)(=O)C(C)C)c2)CC(C)O1
InChIInChI=1S/C21H35N3O5S/c1-15(2)30(27,28)22-11-6-5-10-20(25)23-19-9-7-8-18(12-19)21(26)24-13-16(3)29-17(4)14-24/h7-9,12,15-17,21-22,26H,5-6,10-11,13-14H2,1-4H3,(H,23,25)
InChIKeyQCTJIWOAWCCQEW-UHFFFAOYSA-N
XLogP2.22
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 71040360) is N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide is CC1CN(C(O)c2cccc(NC(=O)CCCCNS(=O)(=O)C(C)C)c2)CC(C)O1.
What is the InChIKey of N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is QCTJIWOAWCCQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-15(2)30(27,28)22-11-6-5-10-20(25)23-19-9-7-8-18(12-19)21(26)24-13-16(3)29-17(4)14-24/h7-9,12,15-17,21-22,26H,5-6,10-11,13-14H2,1-4H3,(H,23,25).
What are the key properties of N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 441.59 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 71040360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).