2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide

C18H19NO4S — CID 90575454

IUPAC2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCC#CCOc1ccccc1C
InChIInChI=1S/C18H19NO4S/c1-15-9-3-4-10-16(15)23-14-8-7-13-19-24(20,21)18-12-6-5-11-17(18)22-2/h3-6,9-12,19H,13-14H2,1-2H3
InChIKeyPTYNJEZBCLKCFS-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.36
Rot. Bonds6

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

2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide (PubChem CID 90575454) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
PubChem CID90575454
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCC#CCOc1ccccc1C
InChIInChI=1S/C18H19NO4S/c1-15-9-3-4-10-16(15)23-14-8-7-13-19-24(20,21)18-12-6-5-11-17(18)22-2/h3-6,9-12,19H,13-14H2,1-2H3
InChIKeyPTYNJEZBCLKCFS-UHFFFAOYSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.36
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-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90575428
5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide
CID 90575738
2-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 71802972
2-methoxy-N-(4-pyridin-3-yloxybut-2-ynyl)benzenesulfonamide
CID 90579141
5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90575443
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90575732
N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide
CID 90575421
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
N-[4-(2-methoxyphenoxy)but-2-ynyl]quinoline-8-sulfonamide
CID 71802969
N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide
CID 71802970
5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide
CID 90578313

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide (CID 90575454) is 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide is COc1ccccc1S(=O)(=O)NCC#CCOc1ccccc1C.
What is the InChIKey of 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide?
The InChIKey is PTYNJEZBCLKCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-15-9-3-4-10-16(15)23-14-8-7-13-19-24(20,21)18-12-6-5-11-17(18)22-2/h3-6,9-12,19H,13-14H2,1-2H3.
What are the key properties of 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide?
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90575454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).