2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide

C21H24ClN3O2S2 — CID 20527313

IUPAC2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccccc3C)n2C)ccc1Cl
InChIInChI=1S/C21H24ClN3O2S2/c1-5-25(6-2)29(26,27)20-13-16(11-12-17(20)22)19-14-28-21(24(19)4)23-18-10-8-7-9-15(18)3/h7-14H,5-6H2,1-4H3/b23-21-
InChIKeySGOZALLFVRDAQQ-LNVKXUELSA-N
MW450.03 g/mol
LogP4.98
Rot. Bonds6

About 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide

2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 20527313) has the molecular formula C21H24ClN3O2S2 and a molecular weight of 450.03 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID20527313
Molecular FormulaC21H24ClN3O2S2
Molecular Weight450.03 g/mol
Exact Mass449.10
IUPAC Name2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccccc3C)n2C)ccc1Cl
InChIInChI=1S/C21H24ClN3O2S2/c1-5-25(6-2)29(26,27)20-13-16(11-12-17(20)22)19-14-28-21(24(19)4)23-18-10-8-7-9-15(18)3/h7-14H,5-6H2,1-4H3/b23-21-
InChIKeySGOZALLFVRDAQQ-LNVKXUELSA-N
XLogP4.98
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.03
LogP ≤ 54.98
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 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide (CID 20527313) is 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccccc3C)n2C)ccc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is SGOZALLFVRDAQQ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24ClN3O2S2/c1-5-25(6-2)29(26,27)20-13-16(11-12-17(20)22)19-14-28-21(24(19)4)23-18-10-8-7-9-15(18)3/h7-14H,5-6H2,1-4H3/b23-21-.
What are the key properties of 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide?
2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 450.03 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 20527313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).