N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide

C23H17Cl2N3O3S2 — CID 4537053

IUPACN-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIInChI=1S/C23H17Cl2N3O3S2/c1-14-6-9-16(10-7-14)33(30,31)28-20-5-3-2-4-17(20)22(29)27-23-26-21(13-32-23)18-12-15(24)8-11-19(18)25/h2-13,28H,1H3,(H,26,27,29)
InChIKeyVVVKQQZYXOMELI-UHFFFAOYSA-N
MW518.45 g/mol
LogP6.48
Rot. Bonds6

About N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide

N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 4537053) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID4537053
Molecular FormulaC23H17Cl2N3O3S2
Molecular Weight518.45 g/mol
Exact Mass517.01
IUPAC NameN-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIInChI=1S/C23H17Cl2N3O3S2/c1-14-6-9-16(10-7-14)33(30,31)28-20-5-3-2-4-17(20)22(29)27-23-26-21(13-32-23)18-12-15(24)8-11-19(18)25/h2-13,28H,1H3,(H,26,27,29)
InChIKeyVVVKQQZYXOMELI-UHFFFAOYSA-N
XLogP6.48
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide (CID 4537053) is N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1.
What is the InChIKey of N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is VVVKQQZYXOMELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c1-14-6-9-16(10-7-14)33(30,31)28-20-5-3-2-4-17(20)22(29)27-23-26-21(13-32-23)18-12-15(24)8-11-19(18)25/h2-13,28H,1H3,(H,26,27,29).
What are the key properties of N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide?
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 518.45 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 4537053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).