N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide

C20H23FN4O7S — CID 30826060

IUPACN-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(NC(C)=O)c([N+](=O)[O-])cc3F)CC2)c1
InChIInChI=1S/C20H23FN4O7S/c1-13(26)22-16-12-17(15(21)11-18(16)25(27)28)23-6-8-24(9-7-23)33(29,30)20-10-14(31-2)4-5-19(20)32-3/h4-5,10-12H,6-9H2,1-3H3,(H,22,26)
InChIKeyIMCABJITIZXQGR-UHFFFAOYSA-N
MW482.49 g/mol
LogP2.22
Rot. Bonds7

About N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide

N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide (PubChem CID 30826060) has the molecular formula C20H23FN4O7S and a molecular weight of 482.49 g/mol. Its IUPAC name is N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide
PubChem CID30826060
Molecular FormulaC20H23FN4O7S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC NameN-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(NC(C)=O)c([N+](=O)[O-])cc3F)CC2)c1
InChIInChI=1S/C20H23FN4O7S/c1-13(26)22-16-12-17(15(21)11-18(16)25(27)28)23-6-8-24(9-7-23)33(29,30)20-10-14(31-2)4-5-19(20)32-3/h4-5,10-12H,6-9H2,1-3H3,(H,22,26)
InChIKeyIMCABJITIZXQGR-UHFFFAOYSA-N
XLogP2.22
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 26419260
1-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3496187
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N-hydroxybenzamide
CID 58845026
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 2206544
5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxybenzoic acid
CID 4741945
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine
CID 90507124
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide?
The IUPAC name of N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide (CID 30826060) is N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide?
The canonical SMILES for N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide is COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(NC(C)=O)c([N+](=O)[O-])cc3F)CC2)c1.
What is the InChIKey of N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide?
The InChIKey is IMCABJITIZXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O7S/c1-13(26)22-16-12-17(15(21)11-18(16)25(27)28)23-6-8-24(9-7-23)33(29,30)20-10-14(31-2)4-5-19(20)32-3/h4-5,10-12H,6-9H2,1-3H3,(H,22,26).
What are the key properties of N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide?
N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide has a molecular weight of 482.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide is sourced from PubChem (CID 30826060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).