tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate

C25H33N3O4S — CID 123351388

IUPACtert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate
SMILES[H]/N=C(\C)C(CC(=O)OC(C)(C)C)/C(C)=N/Cc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H33N3O4S/c1-17-10-12-22(13-11-17)33(30,31)28-21-9-7-8-20(14-21)16-27-19(3)23(18(2)26)15-24(29)32-25(4,5)6/h7-14,23,26,28H,15-16H2,1-6H3/b26-18+,27-19+
InChIKeyDJNANSNULFEDJX-BFNWXZRRSA-N
MW471.62 g/mol
LogP5.14
Rot. Bonds9

About tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate

tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate (PubChem CID 123351388) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate.

Molecular Properties

Compound Nametert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate
PubChem CID123351388
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Nametert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate
SMILES[H]/N=C(\C)C(CC(=O)OC(C)(C)C)/C(C)=N/Cc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H33N3O4S/c1-17-10-12-22(13-11-17)33(30,31)28-21-9-7-8-20(14-21)16-27-19(3)23(18(2)26)15-24(29)32-25(4,5)6/h7-14,23,26,28H,15-16H2,1-6H3/b26-18+,27-19+
InChIKeyDJNANSNULFEDJX-BFNWXZRRSA-N
XLogP5.14
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate?
The IUPAC name of tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate (CID 123351388) is tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate.
What is the SMILES notation for tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate?
The canonical SMILES for tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate is [H]/N=C(\C)C(CC(=O)OC(C)(C)C)/C(C)=N/Cc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate?
The InChIKey is DJNANSNULFEDJX-BFNWXZRRSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-17-10-12-22(13-11-17)33(30,31)28-21-9-7-8-20(14-21)16-27-19(3)23(18(2)26)15-24(29)32-25(4,5)6/h7-14,23,26,28H,15-16H2,1-6H3/b26-18+,27-19+.
What are the key properties of tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate?
tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate has a molecular weight of 471.62 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethanimidoyl-4-[[3-[(4-methylphenyl)sulfonylamino]phenyl]methylimino]pentanoate is sourced from PubChem (CID 123351388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).