N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide

C22H37N3O4S — CID 70938879

IUPACN-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide
SMILESCc1cc(N2CC(C)OC(C)C2)ccc1NCCCCC(=O)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H37N3O4S/c1-16-13-19(25-14-17(2)29-18(3)15-25)10-11-20(16)23-12-8-7-9-21(26)24-30(27,28)22(4,5)6/h10-11,13,17-18,23H,7-9,12,14-15H2,1-6H3,(H,24,26)
InChIKeyLGQPJMMSXVWOIA-UHFFFAOYSA-N
MW439.62 g/mol
LogP3.44
Rot. Bonds8

About N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide

N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide (PubChem CID 70938879) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide
PubChem CID70938879
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC NameN-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide
SMILESCc1cc(N2CC(C)OC(C)C2)ccc1NCCCCC(=O)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H37N3O4S/c1-16-13-19(25-14-17(2)29-18(3)15-25)10-11-20(16)23-12-8-7-9-21(26)24-30(27,28)22(4,5)6/h10-11,13,17-18,23H,7-9,12,14-15H2,1-6H3,(H,24,26)
InChIKeyLGQPJMMSXVWOIA-UHFFFAOYSA-N
XLogP3.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide?
The IUPAC name of N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide (CID 70938879) is N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide.
What is the SMILES notation for N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide?
The canonical SMILES for N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide is Cc1cc(N2CC(C)OC(C)C2)ccc1NCCCCC(=O)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide?
The InChIKey is LGQPJMMSXVWOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-16-13-19(25-14-17(2)29-18(3)15-25)10-11-20(16)23-12-8-7-9-21(26)24-30(27,28)22(4,5)6/h10-11,13,17-18,23H,7-9,12,14-15H2,1-6H3,(H,24,26).
What are the key properties of N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide?
N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide has a molecular weight of 439.62 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-5-[4-(2,6-dimethylmorpholin-4-yl)-2-methylanilino]pentanamide is sourced from PubChem (CID 70938879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).