N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide

C17H16N2O5S — CID 90575428

IUPACN-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
SMILESCc1ccccc1OCC#CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5S/c1-14-8-2-4-10-16(14)24-13-7-6-12-18-25(22,23)17-11-5-3-9-15(17)19(20)21/h2-5,8-11,18H,12-13H2,1H3
InChIKeyGVHGECMRLDRAJP-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.26
Rot. Bonds6

About N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide

N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide (PubChem CID 90575428) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
PubChem CID90575428
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC NameN-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
SMILESCc1ccccc1OCC#CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5S/c1-14-8-2-4-10-16(14)24-13-7-6-12-18-25(22,23)17-11-5-3-9-15(17)19(20)21/h2-5,8-11,18H,12-13H2,1H3
InChIKeyGVHGECMRLDRAJP-UHFFFAOYSA-N
XLogP2.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.26
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

2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90579524
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90575732
5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90575443
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide
CID 90575421
2-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 71802972
5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide
CID 90575738
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 90554348
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90598879
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide (CID 90575428) is N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide is Cc1ccccc1OCC#CCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide?
The InChIKey is GVHGECMRLDRAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-14-8-2-4-10-16(14)24-13-7-6-12-18-25(22,23)17-11-5-3-9-15(17)19(20)21/h2-5,8-11,18H,12-13H2,1H3.
What are the key properties of N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide?
N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide has a molecular weight of 360.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90575428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).