N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide

C21H26N2O4S — CID 52891304

IUPACN-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(=O)c1cc(C)n(CC=C)c1C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O4S/c1-6-12-22(28(25,26)19-10-8-18(27-5)9-11-19)15-21(24)20-14-16(3)23(13-7-2)17(20)4/h6-11,14H,1-2,12-13,15H2,3-5H3
InChIKeyIHVNURBTGOQXSD-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.36
Rot. Bonds10

About N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide

N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide (PubChem CID 52891304) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
PubChem CID52891304
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(=O)c1cc(C)n(CC=C)c1C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O4S/c1-6-12-22(28(25,26)19-10-8-18(27-5)9-11-19)15-21(24)20-14-16(3)23(13-7-2)17(20)4/h6-11,14H,1-2,12-13,15H2,3-5H3
InChIKeyIHVNURBTGOQXSD-UHFFFAOYSA-N
XLogP3.36
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3271623
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(3-methylphenyl)acetamide
CID 32510384
2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)acetamide
CID 32510686
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-methylacetamide
CID 55327246
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 17418244
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2078184
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone
CID 110878025
N-(4-ethoxyphenyl)-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 32510592
N-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 55327618
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4206384

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide (CID 52891304) is N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide is C=CCN(CC(=O)c1cc(C)n(CC=C)c1C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The InChIKey is IHVNURBTGOQXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-6-12-22(28(25,26)19-10-8-18(27-5)9-11-19)15-21(24)20-14-16(3)23(13-7-2)17(20)4/h6-11,14H,1-2,12-13,15H2,3-5H3.
What are the key properties of N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 52891304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).