2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide

C19H14N2O5S2 — CID 24650358

IUPAC2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C19H14N2O5S2/c1-26-18-10-8-16(21(22)23)13-19(18)28(24,25)20-15-5-2-4-14(12-15)7-9-17-6-3-11-27-17/h2-6,8,10-13,20H,1H3
InChIKeyDTSKRYFLYSQRJI-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.87
Rot. Bonds5

About 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide

2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide (PubChem CID 24650358) has the molecular formula C19H14N2O5S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
PubChem CID24650358
Molecular FormulaC19H14N2O5S2
Molecular Weight414.46 g/mol
Exact Mass414.03
IUPAC Name2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C19H14N2O5S2/c1-26-18-10-8-16(21(22)23)13-19(18)28(24,25)20-15-5-2-4-14(12-15)7-9-17-6-3-11-27-17/h2-6,8,10-13,20H,1H3
InChIKeyDTSKRYFLYSQRJI-UHFFFAOYSA-N
XLogP3.87
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
CID 24650343
N-(3-iodophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35971820
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 60531704
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 24650347
N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8823324
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
CID 24662927
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092796

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide (CID 24650358) is 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(C#Cc2cccs2)c1.
What is the InChIKey of 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide?
The InChIKey is DTSKRYFLYSQRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S2/c1-26-18-10-8-16(21(22)23)13-19(18)28(24,25)20-15-5-2-4-14(12-15)7-9-17-6-3-11-27-17/h2-6,8,10-13,20H,1H3.
What are the key properties of 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide?
2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide has a molecular weight of 414.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24650358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).