N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide

C16H15N3O5S — CID 90579524

IUPACN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(OCC#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H15N3O5S/c1-13-8-9-14(12-17-13)24-11-5-4-10-18-25(22,23)16-7-3-2-6-15(16)19(20)21/h2-3,6-9,12,18H,10-11H2,1H3
InChIKeyCRVSKZZAVZHOKI-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.66
Rot. Bonds6

About N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide

N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide (PubChem CID 90579524) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide
PubChem CID90579524
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC NameN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(OCC#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H15N3O5S/c1-13-8-9-14(12-17-13)24-11-5-4-10-18-25(22,23)16-7-3-2-6-15(16)19(20)21/h2-3,6-9,12,18H,10-11H2,1H3
InChIKeyCRVSKZZAVZHOKI-UHFFFAOYSA-N
XLogP1.66
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.66
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

N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90575428
5-fluoro-2-methoxy-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzenesulfonamide
CID 90579532
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90579555
2-methoxy-N-(4-pyridin-3-yloxybut-2-ynyl)benzenesulfonamide
CID 90579141
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide
CID 90579304
N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 51031411
N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide
CID 67272193
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 90554348
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzamide
CID 90579264
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide (CID 90579524) is N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide is Cc1ccc(OCC#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide?
The InChIKey is CRVSKZZAVZHOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-13-8-9-14(12-17-13)24-11-5-4-10-18-25(22,23)16-7-3-2-6-15(16)19(20)21/h2-3,6-9,12,18H,10-11H2,1H3.
What are the key properties of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide?
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide has a molecular weight of 361.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90579524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).