N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide

C22H26FN3O3S2 — CID 3249964

IUPACN,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCO)cc1
InChIInChI=1S/C22H26FN3O3S2/c1-3-25(4-2)31(28,29)20-12-6-17(7-13-20)21-16-30-22(26(21)14-5-15-27)24-19-10-8-18(23)9-11-19/h6-13,16,27H,3-5,14-15H2,1-2H3/b24-22-
InChIKeyFHTAJYDIZMSMHS-GYHWCHFESA-N
MW463.60 g/mol
LogP4.00
Rot. Bonds9

About N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide

N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 3249964) has the molecular formula C22H26FN3O3S2 and a molecular weight of 463.60 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID3249964
Molecular FormulaC22H26FN3O3S2
Molecular Weight463.60 g/mol
Exact Mass463.14
IUPAC NameN,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCO)cc1
InChIInChI=1S/C22H26FN3O3S2/c1-3-25(4-2)31(28,29)20-12-6-17(7-13-20)21-16-30-22(26(21)14-5-15-27)24-19-10-8-18(23)9-11-19/h6-13,16,27H,3-5,14-15H2,1-2H3/b24-22-
InChIKeyFHTAJYDIZMSMHS-GYHWCHFESA-N
XLogP4.00
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide (CID 3249964) is N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCO)cc1.
What is the InChIKey of N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is FHTAJYDIZMSMHS-GYHWCHFESA-N. The full InChI is InChI=1S/C22H26FN3O3S2/c1-3-25(4-2)31(28,29)20-12-6-17(7-13-20)21-16-30-22(26(21)14-5-15-27)24-19-10-8-18(23)9-11-19/h6-13,16,27H,3-5,14-15H2,1-2H3/b24-22-.
What are the key properties of N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide?
N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(4-fluorophenyl)imino-3-(3-hydroxypropyl)-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 3249964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).