3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide

C17H20N2O5S2 — CID 90611161

IUPAC3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N(CCc2cccs2)C2CCOCC2)c1
InChIInChI=1S/C17H20N2O5S2/c20-19(21)15-3-1-5-17(13-15)26(22,23)18(14-7-10-24-11-8-14)9-6-16-4-2-12-25-16/h1-5,12-14H,6-11H2
InChIKeyZSNJLKSSZQTMPK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.07
Rot. Bonds7

About 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide

3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 90611161) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID90611161
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N(CCc2cccs2)C2CCOCC2)c1
InChIInChI=1S/C17H20N2O5S2/c20-19(21)15-3-1-5-17(13-15)26(22,23)18(14-7-10-24-11-8-14)9-6-16-4-2-12-25-16/h1-5,12-14H,6-11H2
InChIKeyZSNJLKSSZQTMPK-UHFFFAOYSA-N
XLogP3.07
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.07
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

N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733501
N-cyclopropyl-3-fluoro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90496100
3-chloro-N-cyclopropyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90496109
N-cyclopropyl-3-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90496096
N-cyclopropyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90496094
3-chloro-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 90610883
3-chloro-N-cyclopropyl-4-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90496126
N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid
CID 126460321
N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide
CID 112820147
N-cyclopropyl-4-ethoxy-3-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 71781441
3-bromo-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158478
3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
CID 118527398

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide (CID 90611161) is 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)N(CCc2cccs2)C2CCOCC2)c1.
What is the InChIKey of 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is ZSNJLKSSZQTMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c20-19(21)15-3-1-5-17(13-15)26(22,23)18(14-7-10-24-11-8-14)9-6-16-4-2-12-25-16/h1-5,12-14H,6-11H2.
What are the key properties of 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 90611161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).