2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole

C19H17FN4O6S3 — CID 172898460

IUPAC2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnc(-c4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C19H17FN4O6S3/c20-15-3-1-14(2-4-15)19-21-13-18(31-19)33(29,30)23-11-9-22(10-12-23)32(27,28)17-7-5-16(6-8-17)24(25)26/h1-8,13H,9-12H2
InChIKeyZTWGSUKCAQAHOB-UHFFFAOYSA-N
MW512.57 g/mol
LogP2.55
Rot. Bonds6

About 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole

2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole (PubChem CID 172898460) has the molecular formula C19H17FN4O6S3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole
PubChem CID172898460
Molecular FormulaC19H17FN4O6S3
Molecular Weight512.57 g/mol
Exact Mass512.03
IUPAC Name2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnc(-c4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C19H17FN4O6S3/c20-15-3-1-14(2-4-15)19-21-13-18(31-19)33(29,30)23-11-9-22(10-12-23)32(27,28)17-7-5-16(6-8-17)24(25)26/h1-8,13H,9-12H2
InChIKeyZTWGSUKCAQAHOB-UHFFFAOYSA-N
XLogP2.55
TPSA130.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107487
2-(4-fluorophenyl)-1,3-thiazole-5-sulfonamide
CID 167475514
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3-thiazole
CID 133351883
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19411725
1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 36922135
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole (CID 172898460) is 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnc(-c4ccc(F)cc4)s3)CC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole?
The InChIKey is ZTWGSUKCAQAHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O6S3/c20-15-3-1-14(2-4-15)19-21-13-18(31-19)33(29,30)23-11-9-22(10-12-23)32(27,28)17-7-5-16(6-8-17)24(25)26/h1-8,13H,9-12H2.
What are the key properties of 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole?
2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole has a molecular weight of 512.57 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 172898460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).