3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide

C17H20N4O6S2 — CID 55528316

IUPAC3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3cccs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O6S2/c18-29(25,26)14-3-4-16(15(10-14)21(23)24)27-12-17(22)20-7-5-19(6-8-20)11-13-2-1-9-28-13/h1-4,9-10H,5-8,11-12H2,(H2,18,25,26)
InChIKeyOFYNADCPWVIPSS-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.03
Rot. Bonds7

About 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide

3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide (PubChem CID 55528316) has the molecular formula C17H20N4O6S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide
PubChem CID55528316
Molecular FormulaC17H20N4O6S2
Molecular Weight440.50 g/mol
Exact Mass440.08
IUPAC Name3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3cccs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O6S2/c18-29(25,26)14-3-4-16(15(10-14)21(23)24)27-12-17(22)20-7-5-19(6-8-20)11-13-2-1-9-28-13/h1-4,9-10H,5-8,11-12H2,(H2,18,25,26)
InChIKeyOFYNADCPWVIPSS-UHFFFAOYSA-N
XLogP1.03
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.03
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-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
CID 55528813
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30645578
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 79473499
6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 60529412
2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
CID 43319820
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46448602
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide (CID 55528316) is 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3cccs3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide?
The InChIKey is OFYNADCPWVIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S2/c18-29(25,26)14-3-4-16(15(10-14)21(23)24)27-12-17(22)20-7-5-19(6-8-20)11-13-2-1-9-28-13/h1-4,9-10H,5-8,11-12H2,(H2,18,25,26).
What are the key properties of 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide?
3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide has a molecular weight of 440.50 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethoxy]benzenesulfonamide is sourced from PubChem (CID 55528316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).