N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C19H21NO3S — CID 102106182

IUPACN-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC#CC1=C(C=O)CCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO3S/c1-3-13-20(14-5-8-17-6-4-7-18(17)15-21)24(22,23)19-11-9-16(2)10-12-19/h3,9-12,15H,1,4,6-7,13-14H2,2H3
InChIKeyFUTWETGFMNQCFP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.85
Rot. Bonds6

About N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 102106182) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID102106182
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC#CC1=C(C=O)CCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO3S/c1-3-13-20(14-5-8-17-6-4-7-18(17)15-21)24(22,23)19-11-9-16(2)10-12-19/h3,9-12,15H,1,4,6-7,13-14H2,2H3
InChIKeyFUTWETGFMNQCFP-UHFFFAOYSA-N
XLogP2.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
4-methyl-N-prop-2-enyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ynyl]benzenesulfonamide
CID 11337825
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
N-but-2-ynyl-N-(3-cyclohexylideneprop-2-enyl)-4-methylbenzenesulfonamide
CID 134867106
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 102106182) is N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CC#CC1=C(C=O)CCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is FUTWETGFMNQCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-13-20(14-5-8-17-6-4-7-18(17)15-21)24(22,23)19-11-9-16(2)10-12-19/h3,9-12,15H,1,4,6-7,13-14H2,2H3.
What are the key properties of N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 102106182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).