N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide

C22H27N3O2S2 — CID 4701302

IUPACN,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide
SMILESCCCn1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C22H27N3O2S2/c1-4-15-25-21(17-28-22(25)23-19-12-8-7-9-13-19)18-11-10-14-20(16-18)29(26,27)24(5-2)6-3/h7-14,16-17H,4-6,15H2,1-3H3/b23-22-
InChIKeyNQVKRNGTKAEVIU-FCQUAONHSA-N
MW429.61 g/mol
LogP4.89
Rot. Bonds8

About N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide

N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 4701302) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID4701302
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC NameN,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide
SMILESCCCn1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C22H27N3O2S2/c1-4-15-25-21(17-28-22(25)23-19-12-8-7-9-13-19)18-11-10-14-20(16-18)29(26,27)24(5-2)6-3/h7-14,16-17H,4-6,15H2,1-3H3/b23-22-
InChIKeyNQVKRNGTKAEVIU-FCQUAONHSA-N
XLogP4.89
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide (CID 4701302) is N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide is CCCn1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)cs/c1=N\c1ccccc1.
What is the InChIKey of N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is NQVKRNGTKAEVIU-FCQUAONHSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-4-15-25-21(17-28-22(25)23-19-12-8-7-9-13-19)18-11-10-14-20(16-18)29(26,27)24(5-2)6-3/h7-14,16-17H,4-6,15H2,1-3H3/b23-22-.
What are the key properties of N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide?
N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 429.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 4701302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).