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

C21H14ClN3O4S2 — CID 10298989

IUPACN-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2csc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C21H14ClN3O4S2/c22-19-11-8-16(25(26)27)12-18(19)20-13-30-21(23-20)24-31(28,29)17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13H,(H,23,24)
InChIKeyYGNYHKCTKPHZIG-UHFFFAOYSA-N
MW471.95 g/mol
LogP5.84
Rot. Bonds6

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

N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide (PubChem CID 10298989) has the molecular formula C21H14ClN3O4S2 and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
PubChem CID10298989
Molecular FormulaC21H14ClN3O4S2
Molecular Weight471.95 g/mol
Exact Mass471.01
IUPAC NameN-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2csc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C21H14ClN3O4S2/c22-19-11-8-16(25(26)27)12-18(19)20-13-30-21(23-20)24-31(28,29)17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13H,(H,23,24)
InChIKeyYGNYHKCTKPHZIG-UHFFFAOYSA-N
XLogP5.84
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.84
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide (CID 10298989) is N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(-c2csc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)n2)c1.
What is the InChIKey of N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide?
The InChIKey is YGNYHKCTKPHZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4S2/c22-19-11-8-16(25(26)27)12-18(19)20-13-30-21(23-20)24-31(28,29)17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13H,(H,23,24).
What are the key properties of N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide?
N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide has a molecular weight of 471.95 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 10298989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).