N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide

C22H19Cl2N3O4S2 — CID 2322200

IUPACN-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide
SMILESO=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C22H19Cl2N3O4S2/c23-9-11-27(12-10-24)33(29,30)17-7-5-15(6-8-17)21(28)26-22-25-18(14-32-22)20-13-16-3-1-2-4-19(16)31-20/h1-8,13-14H,9-12H2,(H,25,26,28)
InChIKeyQIGIYNWPIAYFNP-UHFFFAOYSA-N
MW524.45 g/mol
LogP5.28
Rot. Bonds9

About N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide

N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide (PubChem CID 2322200) has the molecular formula C22H19Cl2N3O4S2 and a molecular weight of 524.45 g/mol. Its IUPAC name is N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide
PubChem CID2322200
Molecular FormulaC22H19Cl2N3O4S2
Molecular Weight524.45 g/mol
Exact Mass523.02
IUPAC NameN-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide
SMILESO=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C22H19Cl2N3O4S2/c23-9-11-27(12-10-24)33(29,30)17-7-5-15(6-8-17)21(28)26-22-25-18(14-32-22)20-13-16-3-1-2-4-19(16)31-20/h1-8,13-14H,9-12H2,(H,25,26,28)
InChIKeyQIGIYNWPIAYFNP-UHFFFAOYSA-N
XLogP5.28
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 25319225
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[cyclohexyl(ethyl)sulfamoyl]benzamide
CID 16831528
4-[bis(2-chloroethyl)sulfamoyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 86809667
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2322219
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-benzoylbenzamide
CID 2322213
4-(dipropylsulfamoyl)-N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 18570613
4-(dipropylsulfamoyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 5066682
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-propan-2-ylsulfonylbenzamide
CID 25319317
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-6-chloropyridine-3-carboxamide
CID 27991229
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2322204
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 3942275
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(propan-2-ylsulfamoyl)benzamide
CID 41255414

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide?
The IUPAC name of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide (CID 2322200) is N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide?
The canonical SMILES for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide is O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1.
What is the InChIKey of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide?
The InChIKey is QIGIYNWPIAYFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4S2/c23-9-11-27(12-10-24)33(29,30)17-7-5-15(6-8-17)21(28)26-22-25-18(14-32-22)20-13-16-3-1-2-4-19(16)31-20/h1-8,13-14H,9-12H2,(H,25,26,28).
What are the key properties of N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide?
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide has a molecular weight of 524.45 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-chloroethyl)sulfamoyl]benzamide is sourced from PubChem (CID 2322200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).