N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate

C25H29F3N3O8S- — CID 59326261

IUPACN-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate
SMILESCCOC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)/N=C(\[O-])C(F)(F)F
InChIInChI=1S/C25H30F3N3O8S/c1-4-38-24(33)39-22(21(29-23(32)25(26,27)28)14-18-8-6-5-7-9-18)16-30(15-17(2)3)40(36,37)20-12-10-19(11-13-20)31(34)35/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,29,32)/p-1
InChIKeyODOWMDBQVVZMMG-UHFFFAOYSA-M
MW588.58 g/mol
LogP3.72
Rot. Bonds13

About N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate

N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate (PubChem CID 59326261) has the molecular formula C25H29F3N3O8S- and a molecular weight of 588.58 g/mol. Its IUPAC name is N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate.

Molecular Properties

Compound NameN-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate
PubChem CID59326261
Molecular FormulaC25H29F3N3O8S-
Molecular Weight588.58 g/mol
Exact Mass588.16
IUPAC NameN-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate
SMILESCCOC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)/N=C(\[O-])C(F)(F)F
InChIInChI=1S/C25H30F3N3O8S/c1-4-38-24(33)39-22(21(29-23(32)25(26,27)28)14-18-8-6-5-7-9-18)16-30(15-17(2)3)40(36,37)20-12-10-19(11-13-20)31(34)35/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,29,32)/p-1
InChIKeyODOWMDBQVVZMMG-UHFFFAOYSA-M
XLogP3.72
TPSA151.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate?
The IUPAC name of N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate (CID 59326261) is N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate.
What is the SMILES notation for N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate?
The canonical SMILES for N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate is CCOC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)/N=C(\[O-])C(F)(F)F.
What is the InChIKey of N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate?
The InChIKey is ODOWMDBQVVZMMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30F3N3O8S/c1-4-38-24(33)39-22(21(29-23(32)25(26,27)28)14-18-8-6-5-7-9-18)16-30(15-17(2)3)40(36,37)20-12-10-19(11-13-20)31(34)35/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,29,32)/p-1.
What are the key properties of N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate?
N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate has a molecular weight of 588.58 g/mol, XLogP of 3.72, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethoxycarbonyloxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-2,2,2-trifluoroethanimidate is sourced from PubChem (CID 59326261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).