N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide

C16H14N2O5S3 — CID 121170212

IUPACN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC(O)(c1ccsc1)c1cccs1
InChIInChI=1S/C16H14N2O5S3/c19-16(12-7-9-24-10-12,15-6-3-8-25-15)11-17-26(22,23)14-5-2-1-4-13(14)18(20)21/h1-10,17,19H,11H2
InChIKeyOTKDPZNEFDVTTP-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.93
Rot. Bonds7

About N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide

N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide (PubChem CID 121170212) has the molecular formula C16H14N2O5S3 and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide
PubChem CID121170212
Molecular FormulaC16H14N2O5S3
Molecular Weight410.50 g/mol
Exact Mass410.01
IUPAC NameN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC(O)(c1ccsc1)c1cccs1
InChIInChI=1S/C16H14N2O5S3/c19-16(12-7-9-24-10-12,15-6-3-8-25-15)11-17-26(22,23)14-5-2-1-4-13(14)18(20)21/h1-10,17,19H,11H2
InChIKeyOTKDPZNEFDVTTP-UHFFFAOYSA-N
XLogP2.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 121170237
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 121170241
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-N'-(2-nitrophenyl)oxamide
CID 121170316
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760232
N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760233
4-acetyl-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 121170202
4-cyano-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 129417818
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-3-nitrobenzamide
CID 121170079
2-ethoxy-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-5-methylbenzenesulfonamide
CID 121170232
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-4-pyrazol-1-ylbenzenesulfonamide
CID 121170267
(E)-N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2-phenylethenesulfonamide
CID 124878567
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 121170234

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide (CID 121170212) is N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC(O)(c1ccsc1)c1cccs1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide?
The InChIKey is OTKDPZNEFDVTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S3/c19-16(12-7-9-24-10-12,15-6-3-8-25-15)11-17-26(22,23)14-5-2-1-4-13(14)18(20)21/h1-10,17,19H,11H2.
What are the key properties of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide?
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 121170212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).