(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone

C18H21N3O5S2 — CID 26554394

IUPAC(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-13(2)14-3-5-15(6-4-14)28(25,26)20-11-9-19(10-12-20)18(22)16-7-8-17(27-16)21(23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyYOQASXBTNPZFPS-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.93
Rot. Bonds5

About (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone

(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26554394) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26554394
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-13(2)14-3-5-15(6-4-14)28(25,26)20-11-9-19(10-12-20)18(22)16-7-8-17(27-16)21(23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyYOQASXBTNPZFPS-UHFFFAOYSA-N
XLogP2.93
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
(2,6-difluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4249772
3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78781033
(5-methylfuran-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344084
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26267145
(5-chlorothiophen-2-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 7921522
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone (CID 26554394) is (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1.
What is the InChIKey of (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YOQASXBTNPZFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-13(2)14-3-5-15(6-4-14)28(25,26)20-11-9-19(10-12-20)18(22)16-7-8-17(27-16)21(23)24/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
(5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 423.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26554394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).