N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide

C19H19NO5S — CID 90576346

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19NO5S/c1-15-5-4-6-16(11-15)13-26(21,22)20-9-2-3-10-23-17-7-8-18-19(12-17)25-14-24-18/h4-8,11-12,20H,9-10,13-14H2,1H3
InChIKeyAIPAYNDLTCQTBX-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.23
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide (PubChem CID 90576346) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide
PubChem CID90576346
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19NO5S/c1-15-5-4-6-16(11-15)13-26(21,22)20-9-2-3-10-23-17-7-8-18-19(12-17)25-14-24-18/h4-8,11-12,20H,9-10,13-14H2,1H3
InChIKeyAIPAYNDLTCQTBX-UHFFFAOYSA-N
XLogP2.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide
CID 90576353
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide
CID 90576333
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
CID 90576297
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide
CID 90576310
3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide
CID 90576329
1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
CID 90578345
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxybenzenesulfonamide
CID 90576332
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide (CID 90576346) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is AIPAYNDLTCQTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-15-5-4-6-16(11-15)13-26(21,22)20-9-2-3-10-23-17-7-8-18-19(12-17)25-14-24-18/h4-8,11-12,20H,9-10,13-14H2,1H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide has a molecular weight of 373.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 90576346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).