N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide

C16H16N2O3S — CID 90575421

IUPACN-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide
SMILESCc1ccccc1OCC#CCNS(=O)(=O)c1cccnc1
InChIInChI=1S/C16H16N2O3S/c1-14-7-2-3-9-16(14)21-12-5-4-11-18-22(19,20)15-8-6-10-17-13-15/h2-3,6-10,13,18H,11-12H2,1H3
InChIKeyLYRYGPZRFNXXAV-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.75
Rot. Bonds5

About N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide

N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide (PubChem CID 90575421) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide
PubChem CID90575421
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide
SMILESCc1ccccc1OCC#CCNS(=O)(=O)c1cccnc1
InChIInChI=1S/C16H16N2O3S/c1-14-7-2-3-9-16(14)21-12-5-4-11-18-22(19,20)15-8-6-10-17-13-15/h2-3,6-10,13,18H,11-12H2,1H3
InChIKeyLYRYGPZRFNXXAV-UHFFFAOYSA-N
XLogP1.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methoxyphenoxy)but-2-ynyl]pyridine-3-sulfonamide
CID 71802961
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90575443
2-methoxy-N-(4-pyridin-3-yloxybut-2-ynyl)benzenesulfonamide
CID 90579141
N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90575428
N-[(2-methylphenyl)methyl]pyridine-3-sulfonamide
CID 110865640
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
N-[(2-ethoxyphenyl)methyl]pyridine-3-sulfonamide
CID 25045130
3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90577097
N-(4-morpholin-4-ylbut-2-ynyl)pyridine-3-sulfonamide
CID 71792740
N-(4-quinolin-8-yloxybut-2-ynyl)-4-(trifluoromethyl)benzenesulfonamide
CID 90579964

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide?
The IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide (CID 90575421) is N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide is Cc1ccccc1OCC#CCNS(=O)(=O)c1cccnc1.
What is the InChIKey of N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide?
The InChIKey is LYRYGPZRFNXXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-14-7-2-3-9-16(14)21-12-5-4-11-18-22(19,20)15-8-6-10-17-13-15/h2-3,6-10,13,18H,11-12H2,1H3.
What are the key properties of N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide?
N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide is sourced from PubChem (CID 90575421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).