(Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one

C20H21FN2O3S — CID 53337308

IUPAC(Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCc1ccc(N/C=C(/C(=O)N2CCCC2)S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-15-8-10-16(11-9-15)22-14-19(20(24)23-12-4-5-13-23)27(25,26)18-7-3-2-6-17(18)21/h2-3,6-11,14,22H,4-5,12-13H2,1H3/b19-14-
InChIKeyWZGVNMJPRBISCY-RGEXLXHISA-N
MW388.46 g/mol
LogP3.48
Rot. Bonds5

About (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one

(Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 53337308) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID53337308
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name(Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCc1ccc(N/C=C(/C(=O)N2CCCC2)S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-15-8-10-16(11-9-15)22-14-19(20(24)23-12-4-5-13-23)27(25,26)18-7-3-2-6-17(18)21/h2-3,6-11,14,22H,4-5,12-13H2,1H3/b19-14-
InChIKeyWZGVNMJPRBISCY-RGEXLXHISA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate
CID 53337294
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
N-[4-(2-fluorophenyl)sulfonylphenyl]acetamide
CID 70364757
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
CID 98427388
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60627449
N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
CID 10620959
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
(3S)-3-[(2-fluorophenyl)methoxy]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 93223962
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 53337308) is (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one is Cc1ccc(N/C=C(/C(=O)N2CCCC2)S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is WZGVNMJPRBISCY-RGEXLXHISA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-15-8-10-16(11-9-15)22-14-19(20(24)23-12-4-5-13-23)27(25,26)18-7-3-2-6-17(18)21/h2-3,6-11,14,22H,4-5,12-13H2,1H3/b19-14-.
What are the key properties of (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one?
(Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 388.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 53337308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).