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

C18H19NO3S2 — CID 90577113

IUPAC5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
SMILESC=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C18H19NO3S2/c1-3-8-16-9-4-5-10-17(16)22-14-7-6-13-19-24(20,21)18-12-11-15(2)23-18/h3-5,9-12,19H,1,8,13-14H2,2H3
InChIKeyACMFXYKFVHCOTP-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.15
Rot. Bonds7

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

5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide (PubChem CID 90577113) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
PubChem CID90577113
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
SMILESC=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C18H19NO3S2/c1-3-8-16-9-4-5-10-17(16)22-14-7-6-13-19-24(20,21)18-12-11-15(2)23-18/h3-5,9-12,19H,1,8,13-14H2,2H3
InChIKeyACMFXYKFVHCOTP-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90575443
3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90577097
N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide
CID 71802970
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]methanesulfonamide
CID 90577075
methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577142
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
CID 90576044
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
CID 90577073
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]cyclopentanecarboxamide
CID 90576829
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
CID 90576899
1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea
CID 90577055

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide?
The IUPAC name of 5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide (CID 90577113) is 5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide is C=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)s1.
What is the InChIKey of 5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide?
The InChIKey is ACMFXYKFVHCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-3-8-16-9-4-5-10-17(16)22-14-7-6-13-19-24(20,21)18-12-11-15(2)23-18/h3-5,9-12,19H,1,8,13-14H2,2H3.
What are the key properties of 5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide?
5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide has a molecular weight of 361.49 g/mol, XLogP of 3.15, 7 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-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 90577113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).