N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide

C27H30BrN3O2S2 — CID 90484804

IUPACN,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H29N3O2S2.BrH/c1-3-29(4-2)34(31,32)25-17-15-23(16-18-25)26-21-33-27(28-24-13-9-6-10-14-24)30(26)20-19-22-11-7-5-8-12-22;/h5-18,21H,3-4,19-20H2,1-2H3;1H/b28-27-;
InChIKeyYQJDJRYVQYKZLF-LXCLTORNSA-N
MW572.59 g/mol
LogP6.30
Rot. Bonds9

About N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide

N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (PubChem CID 90484804) has the molecular formula C27H30BrN3O2S2 and a molecular weight of 572.59 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
PubChem CID90484804
Molecular FormulaC27H30BrN3O2S2
Molecular Weight572.59 g/mol
Exact Mass571.10
IUPAC NameN,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H29N3O2S2.BrH/c1-3-29(4-2)34(31,32)25-17-15-23(16-18-25)26-21-33-27(28-24-13-9-6-10-14-24)30(26)20-19-22-11-7-5-8-12-22;/h5-18,21H,3-4,19-20H2,1-2H3;1H/b28-27-;
InChIKeyYQJDJRYVQYKZLF-LXCLTORNSA-N
XLogP6.30
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.30
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-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The IUPAC name of N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (CID 90484804) is N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide.
What is the SMILES notation for N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The canonical SMILES for N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide is Br.CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The InChIKey is YQJDJRYVQYKZLF-LXCLTORNSA-N. The full InChI is InChI=1S/C27H29N3O2S2.BrH/c1-3-29(4-2)34(31,32)25-17-15-23(16-18-25)26-21-33-27(28-24-13-9-6-10-14-24)30(26)20-19-22-11-7-5-8-12-22;/h5-18,21H,3-4,19-20H2,1-2H3;1H/b28-27-;.
What are the key properties of N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide has a molecular weight of 572.59 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide is sourced from PubChem (CID 90484804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).