N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide

C21H14FN3O4S2 — CID 90626956

IUPACN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2-c2csc(-c3ccccc3F)n2)c1
InChIInChI=1S/C21H14FN3O4S2/c22-18-10-3-1-8-16(18)21-23-20(13-30-21)17-9-2-4-11-19(17)24-31(28,29)15-7-5-6-14(12-15)25(26)27/h1-13,24H
InChIKeyFIWYGGBEJWGWSN-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.33
Rot. Bonds6

About N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide

N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 90626956) has the molecular formula C21H14FN3O4S2 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID90626956
Molecular FormulaC21H14FN3O4S2
Molecular Weight455.49 g/mol
Exact Mass455.04
IUPAC NameN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2-c2csc(-c3ccccc3F)n2)c1
InChIInChI=1S/C21H14FN3O4S2/c22-18-10-3-1-8-16(18)21-23-20(13-30-21)17-9-2-4-11-19(17)24-31(28,29)15-7-5-6-14(12-15)25(26)27/h1-13,24H
InChIKeyFIWYGGBEJWGWSN-UHFFFAOYSA-N
XLogP5.33
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.33
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

N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 90626948
4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121149546
3-nitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286278
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
3,4-difluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 90626141
N-[2-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 55362792
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 90626953
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 121149565
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide (CID 90626956) is N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2-c2csc(-c3ccccc3F)n2)c1.
What is the InChIKey of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is FIWYGGBEJWGWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4S2/c22-18-10-3-1-8-16(18)21-23-20(13-30-21)17-9-2-4-11-19(17)24-31(28,29)15-7-5-6-14(12-15)25(26)27/h1-13,24H.
What are the key properties of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide?
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 455.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 90626956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).