5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide

C16H17NO3S2 — CID 90575443

IUPAC5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CCOc2ccccc2C)s1
InChIInChI=1S/C16H17NO3S2/c1-13-7-3-4-8-15(13)20-12-6-5-11-17-22(18,19)16-10-9-14(2)21-16/h3-4,7-10,17H,11-12H2,1-2H3
InChIKeyXQJPSJCWQXVRBK-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.73
Rot. Bonds5

About 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide

5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide (PubChem CID 90575443) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
PubChem CID90575443
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#CCOc2ccccc2C)s1
InChIInChI=1S/C16H17NO3S2/c1-13-7-3-4-8-15(13)20-12-6-5-11-17-22(18,19)16-10-9-14(2)21-16/h3-4,7-10,17H,11-12H2,1-2H3
InChIKeyXQJPSJCWQXVRBK-UHFFFAOYSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.73
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]-5-methylthiophene-2-sulfonamide
CID 71802970
5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90577113
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide
CID 90575421
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90575428
5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
CID 90576044
N-[4-[benzyl(methyl)amino]but-2-ynyl]-5-methylthiophene-2-sulfonamide
CID 71792927
5-methyl-N-(2-phenoxyethyl)thiophene-2-sulfonamide
CID 30867028
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
5-methyl-N-[2-(2,4,5-trimethylphenoxy)ethyl]thiophene-2-sulfonamide
CID 113101290
3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90577097

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide?
The IUPAC name of 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide (CID 90575443) is 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NCC#CCOc2ccccc2C)s1.
What is the InChIKey of 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide?
The InChIKey is XQJPSJCWQXVRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-13-7-3-4-8-15(13)20-12-6-5-11-17-22(18,19)16-10-9-14(2)21-16/h3-4,7-10,17H,11-12H2,1-2H3.
What are the key properties of 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide?
5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide has a molecular weight of 335.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 90575443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).