N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide

C15H12N2O4S — CID 16962790

IUPACN-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C15H12N2O4S/c1-3-12-5-4-6-13(9-12)16-22(20,21)15-10-14(17(18)19)8-7-11(15)2/h1,4-10,16H,2H3
InChIKeyRVINZDQRPRMGCX-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.69
Rot. Bonds4

About N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide

N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 16962790) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID16962790
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC NameN-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C15H12N2O4S/c1-3-12-5-4-6-13(9-12)16-22(20,21)15-10-14(17(18)19)8-7-11(15)2/h1,4-10,16H,2H3
InChIKeyRVINZDQRPRMGCX-UHFFFAOYSA-N
XLogP2.69
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-4-nitrobenzenesulfonamide
CID 60531704
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
2-methyl-5-nitro-N-(3-pyrazol-1-ylphenyl)benzenesulfonamide
CID 55700067
N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329
2-methyl-5-nitro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635945
N-(3-ethynylphenyl)-2-methoxybenzenesulfonamide
CID 47141612
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide (CID 16962790) is N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is RVINZDQRPRMGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-3-12-5-4-6-13(9-12)16-22(20,21)15-10-14(17(18)19)8-7-11(15)2/h1,4-10,16H,2H3.
What are the key properties of N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide?
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 316.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 16962790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).