N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

C19H21FN4O5S — CID 18192065

IUPACN-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN4O5S/c1-14-2-7-17(12-18(14)24(26)27)30(28,29)23-10-8-22(9-11-23)13-19(25)21-16-5-3-15(20)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyUAEDQQGDXYKHFI-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.99
Rot. Bonds6

About N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 18192065) has the molecular formula C19H21FN4O5S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID18192065
Molecular FormulaC19H21FN4O5S
Molecular Weight436.47 g/mol
Exact Mass436.12
IUPAC NameN-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN4O5S/c1-14-2-7-17(12-18(14)24(26)27)30(28,29)23-10-8-22(9-11-23)13-19(25)21-16-5-3-15(20)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyUAEDQQGDXYKHFI-UHFFFAOYSA-N
XLogP1.99
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.99
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

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 3929421
N-(3-fluoro-4-methylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5190053
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46802186
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
N-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747486
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17390954
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 17492761
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 24525780
N-(2,5-dimethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747504
N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
N-(3-fluoro-4-methylphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 4244458

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (CID 18192065) is N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is UAEDQQGDXYKHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S/c1-14-2-7-17(12-18(14)24(26)27)30(28,29)23-10-8-22(9-11-23)13-19(25)21-16-5-3-15(20)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,21,25).
What are the key properties of N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 436.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 18192065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).