3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide

C21H15N3O4S2 — CID 58874615

IUPAC3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)c1
InChIInChI=1S/C21H15N3O4S2/c25-24(26)18-7-4-8-19(13-18)30(27,28)23-17-11-9-15(10-12-17)20-14-29-21(22-20)16-5-2-1-3-6-16/h1-14,23H
InChIKeyROAOERBZDVMWQJ-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.19
Rot. Bonds6

About 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide

3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 58874615) has the molecular formula C21H15N3O4S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
PubChem CID58874615
Molecular FormulaC21H15N3O4S2
Molecular Weight437.50 g/mol
Exact Mass437.05
IUPAC Name3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)c1
InChIInChI=1S/C21H15N3O4S2/c25-24(26)18-7-4-8-19(13-18)30(27,28)23-17-11-9-15(10-12-17)20-14-29-21(22-20)16-5-2-1-3-6-16/h1-14,23H
InChIKeyROAOERBZDVMWQJ-UHFFFAOYSA-N
XLogP5.19
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286278
N-[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 60528746
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-nitrobenzenesulfonamide
CID 121028684
4-methoxy-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 1203751
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 46497692
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide
CID 90626956
N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,2-oxazole-4-sulfonamide
CID 122286500
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
2-nitro-N-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 100596772

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide (CID 58874615) is 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)c1.
What is the InChIKey of 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is ROAOERBZDVMWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S2/c25-24(26)18-7-4-8-19(13-18)30(27,28)23-17-11-9-15(10-12-17)20-14-29-21(22-20)16-5-2-1-3-6-16/h1-14,23H.
What are the key properties of 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide?
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 437.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 58874615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).