N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide

C16H11BrIN3O3S2 — CID 126543438

IUPACN-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
SMILESO=C(I)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc(Br)c3)c2)cs1
InChIInChI=1S/C16H11BrIN3O3S2/c17-11-4-2-6-13(8-11)26(23,24)21-12-5-1-3-10(7-12)14-9-25-16(19-14)20-15(18)22/h1-9,21H,(H,19,20,22)
InChIKeyOZXYLWLVRNOKFL-UHFFFAOYSA-N
MW564.22 g/mol
LogP5.34
Rot. Bonds5

About N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide

N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide (PubChem CID 126543438) has the molecular formula C16H11BrIN3O3S2 and a molecular weight of 564.22 g/mol. Its IUPAC name is N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide.

Molecular Properties

Compound NameN-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
PubChem CID126543438
Molecular FormulaC16H11BrIN3O3S2
Molecular Weight564.22 g/mol
Exact Mass562.85
IUPAC NameN-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
SMILESO=C(I)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc(Br)c3)c2)cs1
InChIInChI=1S/C16H11BrIN3O3S2/c17-11-4-2-6-13(8-11)26(23,24)21-12-5-1-3-10(7-12)14-9-25-16(19-14)20-15(18)22/h1-9,21H,(H,19,20,22)
InChIKeyOZXYLWLVRNOKFL-UHFFFAOYSA-N
XLogP5.34
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.22
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
CID 126543480
N-[4-[3-(thiophen-2-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]acetamide
CID 155557473
3-ethynyl-N-[3-[2-(iodomethylamino)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 167021970
N-(4-phenyl-1,3-thiazol-2-yl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 2344834
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1179161
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 684183
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 19197485
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(carbamoylamino)benzamide
CID 78775294
3-(benzenesulfonamido)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 121041534
2-(3-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196817
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043159
2-bromo-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194977

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide?
The IUPAC name of N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide (CID 126543438) is N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide.
What is the SMILES notation for N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide?
The canonical SMILES for N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide is O=C(I)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc(Br)c3)c2)cs1.
What is the InChIKey of N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide?
The InChIKey is OZXYLWLVRNOKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrIN3O3S2/c17-11-4-2-6-13(8-11)26(23,24)21-12-5-1-3-10(7-12)14-9-25-16(19-14)20-15(18)22/h1-9,21H,(H,19,20,22).
What are the key properties of N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide?
N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide has a molecular weight of 564.22 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3-bromophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide is sourced from PubChem (CID 126543438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).