5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide

C21H24ClN3O2S2 — CID 20527268

IUPAC5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCCC(C)n1c(-c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C21H24ClN3O2S2/c1-5-15(2)25-19(14-28-21(25)23-17-9-7-6-8-10-17)16-11-12-18(22)20(13-16)29(26,27)24(3)4/h6-15H,5H2,1-4H3/b23-21-
InChIKeyYUTKSWMEBVUSRL-LNVKXUELSA-N
MW450.03 g/mol
LogP5.32
Rot. Bonds6

About 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide

5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide (PubChem CID 20527268) has the molecular formula C21H24ClN3O2S2 and a molecular weight of 450.03 g/mol. Its IUPAC name is 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide
PubChem CID20527268
Molecular FormulaC21H24ClN3O2S2
Molecular Weight450.03 g/mol
Exact Mass449.10
IUPAC Name5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCCC(C)n1c(-c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cs/c1=N\c1ccccc1
InChIInChI=1S/C21H24ClN3O2S2/c1-5-15(2)25-19(14-28-21(25)23-17-9-7-6-8-10-17)16-11-12-18(22)20(13-16)29(26,27)24(3)4/h6-15H,5H2,1-4H3/b23-21-
InChIKeyYUTKSWMEBVUSRL-LNVKXUELSA-N
XLogP5.32
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.32
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 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide (CID 20527268) is 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide is CCC(C)n1c(-c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cs/c1=N\c1ccccc1.
What is the InChIKey of 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide?
The InChIKey is YUTKSWMEBVUSRL-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24ClN3O2S2/c1-5-15(2)25-19(14-28-21(25)23-17-9-7-6-8-10-17)16-11-12-18(22)20(13-16)29(26,27)24(3)4/h6-15H,5H2,1-4H3/b23-21-.
What are the key properties of 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide?
5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide has a molecular weight of 450.03 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 20527268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).