3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

C16H10IN3O2S2 — CID 112799239

IUPAC3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2nc(-c3ccc(I)cc3)cs2)c1
InChIInChI=1S/C16H10IN3O2S2/c17-13-6-4-12(5-7-13)15-10-23-16(19-15)20-24(21,22)14-3-1-2-11(8-14)9-18/h1-8,10H,(H,19,20)
InChIKeyKEEUFGHOTRUKDG-UHFFFAOYSA-N
MW467.31 g/mol
LogP4.09
Rot. Bonds4

About 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 112799239) has the molecular formula C16H10IN3O2S2 and a molecular weight of 467.31 g/mol. Its IUPAC name is 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID112799239
Molecular FormulaC16H10IN3O2S2
Molecular Weight467.31 g/mol
Exact Mass466.93
IUPAC Name3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2nc(-c3ccc(I)cc3)cs2)c1
InChIInChI=1S/C16H10IN3O2S2/c17-13-6-4-12(5-7-13)15-10-23-16(19-15)20-24(21,22)14-3-1-2-11(8-14)9-18/h1-8,10H,(H,19,20)
InChIKeyKEEUFGHOTRUKDG-UHFFFAOYSA-N
XLogP4.09
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 35395974
4-cyano-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 2441401
4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10222134
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzenesulfonamide
CID 5234678
3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide;ethane
CID 90842938
N-[4-[2-[(3-acetylphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 8504634
3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 167021970
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
3-cyano-N-(2-iodophenyl)benzenesulfonamide
CID 7938667
3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 100974636
4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
CID 17446227
3-cyano-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7948158

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 112799239) is 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2nc(-c3ccc(I)cc3)cs2)c1.
What is the InChIKey of 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is KEEUFGHOTRUKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10IN3O2S2/c17-13-6-4-12(5-7-13)15-10-23-16(19-15)20-24(21,22)14-3-1-2-11(8-14)9-18/h1-8,10H,(H,19,20).
What are the key properties of 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 467.31 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 112799239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).