N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide

C46H54N8O7S2 — CID 172936422

IUPACN-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC)c2)cc1Oc1ccc(/C=N/O)cc1.CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H28N4O4S.C23H26N4O3S/c1-5-27-22(31-20-12-10-17(11-13-20)16-24-28)15-21(25-27)18-8-7-9-19(14-18)23(3,4)26-32(29,30)6-2;1-5-27-22(30-20-12-10-17(16-24)11-13-20)15-21(25-27)18-8-7-9-19(14-18)23(3,4)26-31(28,29)6-2/h7-16,26,28H,5-6H2,1-4H3;7-15,26H,5-6H2,1-4H3/b24-16+;
InChIKeyLKPRDZDMTKQIOX-RSOFWHLMSA-N
MW895.12 g/mol
LogP8.75
Rot. Bonds17

About N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide

N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide (PubChem CID 172936422) has the molecular formula C46H54N8O7S2 and a molecular weight of 895.12 g/mol. Its IUPAC name is N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
PubChem CID172936422
Molecular FormulaC46H54N8O7S2
Molecular Weight895.12 g/mol
Exact Mass894.36
IUPAC NameN-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC)c2)cc1Oc1ccc(/C=N/O)cc1.CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H28N4O4S.C23H26N4O3S/c1-5-27-22(31-20-12-10-17(11-13-20)16-24-28)15-21(25-27)18-8-7-9-19(14-18)23(3,4)26-32(29,30)6-2;1-5-27-22(30-20-12-10-17(16-24)11-13-20)15-21(25-27)18-8-7-9-19(14-18)23(3,4)26-31(28,29)6-2/h7-16,26,28H,5-6H2,1-4H3;7-15,26H,5-6H2,1-4H3/b24-16+;
InChIKeyLKPRDZDMTKQIOX-RSOFWHLMSA-N
XLogP8.75
TPSA202.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.12
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide?
The IUPAC name of N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide (CID 172936422) is N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC)c2)cc1Oc1ccc(/C=N/O)cc1.CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC)c2)cc1Oc1ccc(C#N)cc1.
What is the InChIKey of N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide?
The InChIKey is LKPRDZDMTKQIOX-RSOFWHLMSA-N. The full InChI is InChI=1S/C23H28N4O4S.C23H26N4O3S/c1-5-27-22(31-20-12-10-17(11-13-20)16-24-28)15-21(25-27)18-8-7-9-19(14-18)23(3,4)26-32(29,30)6-2;1-5-27-22(30-20-12-10-17(16-24)11-13-20)15-21(25-27)18-8-7-9-19(14-18)23(3,4)26-31(28,29)6-2/h7-16,26,28H,5-6H2,1-4H3;7-15,26H,5-6H2,1-4H3/b24-16+;.
What are the key properties of N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide?
N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide has a molecular weight of 895.12 g/mol, XLogP of 8.75, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide is sourced from PubChem (CID 172936422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).