4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide

C16H9ClN4O7S2 — CID 5167159

IUPAC4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClN4O7S2/c17-9-1-6-12(13(7-9)21(25)26)15(22)19-16-18-8-14(29-16)30(27,28)11-4-2-10(3-5-11)20(23)24/h1-8H,(H,18,19,22)
InChIKeyXJYRMYOMHOCNIW-UHFFFAOYSA-N
MW468.86 g/mol
LogP3.70
Rot. Bonds6

About 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide

4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide (PubChem CID 5167159) has the molecular formula C16H9ClN4O7S2 and a molecular weight of 468.86 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
PubChem CID5167159
Molecular FormulaC16H9ClN4O7S2
Molecular Weight468.86 g/mol
Exact Mass467.96
IUPAC Name4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClN4O7S2/c17-9-1-6-12(13(7-9)21(25)26)15(22)19-16-18-8-14(29-16)30(27,28)11-4-2-10(3-5-11)20(23)24/h1-8H,(H,18,19,22)
InChIKeyXJYRMYOMHOCNIW-UHFFFAOYSA-N
XLogP3.70
TPSA162.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 2269968
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 3646812
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3268294
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2318937
2,5-dichloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 5157232
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
4-chloro-N-(4-chloro-2-pyridinyl)-2-nitrobenzamide
CID 115626712
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 3879234

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide (CID 5167159) is 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide is O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is XJYRMYOMHOCNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O7S2/c17-9-1-6-12(13(7-9)21(25)26)15(22)19-16-18-8-14(29-16)30(27,28)11-4-2-10(3-5-11)20(23)24/h1-8H,(H,18,19,22).
What are the key properties of 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 468.86 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 5167159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).