N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide

C22H25N3O3S2 — CID 5245119

IUPACN,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CC2CCCO2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-24(2)30(26,27)20-12-10-17(11-13-20)21-16-29-22(23-18-7-4-3-5-8-18)25(21)15-19-9-6-14-28-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3/b23-22-
InChIKeyPLYMNMZIMYQOHX-FCQUAONHSA-N
MW443.59 g/mol
LogP3.88
Rot. Bonds6

About N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide

N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 5245119) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID5245119
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CC2CCCO2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-24(2)30(26,27)20-12-10-17(11-13-20)21-16-29-22(23-18-7-4-3-5-8-18)25(21)15-19-9-6-14-28-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3/b23-22-
InChIKeyPLYMNMZIMYQOHX-FCQUAONHSA-N
XLogP3.88
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
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-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide (CID 5245119) is N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CC2CCCO2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is PLYMNMZIMYQOHX-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-24(2)30(26,27)20-12-10-17(11-13-20)21-16-29-22(23-18-7-4-3-5-8-18)25(21)15-19-9-6-14-28-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3/b23-22-.
What are the key properties of N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 443.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 5245119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).