N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide

C22H39N3O3S — CID 70938938

IUPACN-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide
SMILESCc1cc(N2CC(C)OC(C)C2)cc(C)c1NCCCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C22H39N3O3S/c1-16(2)29(26,27)24-11-9-7-8-10-23-22-17(3)12-21(13-18(22)4)25-14-19(5)28-20(6)15-25/h12-13,16,19-20,23-24H,7-11,14-15H2,1-6H3
InChIKeyMTJMRVYTIINWFX-UHFFFAOYSA-N
MW425.64 g/mol
LogP3.83
Rot. Bonds10

About N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide

N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide (PubChem CID 70938938) has the molecular formula C22H39N3O3S and a molecular weight of 425.64 g/mol. Its IUPAC name is N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide
PubChem CID70938938
Molecular FormulaC22H39N3O3S
Molecular Weight425.64 g/mol
Exact Mass425.27
IUPAC NameN-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide
SMILESCc1cc(N2CC(C)OC(C)C2)cc(C)c1NCCCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C22H39N3O3S/c1-16(2)29(26,27)24-11-9-7-8-10-23-22-17(3)12-21(13-18(22)4)25-14-19(5)28-20(6)15-25/h12-13,16,19-20,23-24H,7-11,14-15H2,1-6H3
InChIKeyMTJMRVYTIINWFX-UHFFFAOYSA-N
XLogP3.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.64
LogP ≤ 53.83
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-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide (CID 70938938) is N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide is Cc1cc(N2CC(C)OC(C)C2)cc(C)c1NCCCCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide?
The InChIKey is MTJMRVYTIINWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3S/c1-16(2)29(26,27)24-11-9-7-8-10-23-22-17(3)12-21(13-18(22)4)25-14-19(5)28-20(6)15-25/h12-13,16,19-20,23-24H,7-11,14-15H2,1-6H3.
What are the key properties of N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide?
N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide has a molecular weight of 425.64 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 70938938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).