N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide

C15H12N2O5S — CID 60531704

IUPACN-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C15H12N2O5S/c1-3-11-5-4-6-12(9-11)16-23(20,21)15-8-7-13(17(18)19)10-14(15)22-2/h1,4-10,16H,2H3
InChIKeyFSYDFHWOYGXZSH-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.39
Rot. Bonds5

About N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide

N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide (PubChem CID 60531704) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
PubChem CID60531704
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC NameN-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C15H12N2O5S/c1-3-11-5-4-6-12(9-11)16-23(20,21)15-8-7-13(17(18)19)10-14(15)22-2/h1,4-10,16H,2H3
InChIKeyFSYDFHWOYGXZSH-UHFFFAOYSA-N
XLogP2.39
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
N-[3-[(2-methoxy-4-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55880156
N-(3-ethynylphenyl)-2-methoxybenzenesulfonamide
CID 47141612
2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
CID 24650358
N-(3-iodophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35971820
2-methoxy-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-nitrobenzenesulfonamide
CID 55895075
4-methoxy-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 94618191
4-amino-N-(3-cyanophenyl)-2-methoxybenzenesulfonamide
CID 43257540
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 47062695
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
N-(3-cyanophenyl)-2-methoxy-4-propan-2-ylbenzenesulfonamide
CID 110758453

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide (CID 60531704) is N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is FSYDFHWOYGXZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c1-3-11-5-4-6-12(9-11)16-23(20,21)15-8-7-13(17(18)19)10-14(15)22-2/h1,4-10,16H,2H3.
What are the key properties of N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide?
N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 332.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 60531704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).