2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide

C16H9ClF3N3O4S2 — CID 112769139

IUPAC2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)n2)c1
InChIInChI=1S/C16H9ClF3N3O4S2/c17-12-5-4-10(16(18,19)20)7-14(12)29(26,27)22-15-21-13(8-28-15)9-2-1-3-11(6-9)23(24)25/h1-8H,(H,21,22)
InChIKeyRIBWCANNUIGUNH-UHFFFAOYSA-N
MW463.85 g/mol
LogP5.19
Rot. Bonds5

About 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 112769139) has the molecular formula C16H9ClF3N3O4S2 and a molecular weight of 463.85 g/mol. Its IUPAC name is 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID112769139
Molecular FormulaC16H9ClF3N3O4S2
Molecular Weight463.85 g/mol
Exact Mass462.97
IUPAC Name2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)n2)c1
InChIInChI=1S/C16H9ClF3N3O4S2/c17-12-5-4-10(16(18,19)20)7-14(12)29(26,27)22-15-21-13(8-28-15)9-2-1-3-11(6-9)23(24)25/h1-8H,(H,21,22)
InChIKeyRIBWCANNUIGUNH-UHFFFAOYSA-N
XLogP5.19
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide 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

carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253270
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
CID 10298989
(2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 41056993
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-chlorobenzenesulfonamide
CID 28861731
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 7941095
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337726
2,5-dichloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 71396289
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
N-[2-methoxy-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 2463959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 112769139) is 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)n2)c1.
What is the InChIKey of 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RIBWCANNUIGUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O4S2/c17-12-5-4-10(16(18,19)20)7-14(12)29(26,27)22-15-21-13(8-28-15)9-2-1-3-11(6-9)23(24)25/h1-8H,(H,21,22).
What are the key properties of 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 463.85 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 112769139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).