(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

C20H21FN2O4S — CID 30393885

IUPAC(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4S/c1-27-19-10-9-17(28(25,26)23-12-2-3-13-23)14-18(19)22-20(24)11-6-15-4-7-16(21)8-5-15/h4-11,14H,2-3,12-13H2,1H3,(H,22,24)/b11-6+
InChIKeyQFYOLBUEQOVSGG-IZZDOVSWSA-N
MW404.46 g/mol
LogP3.27
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 30393885) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID30393885
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4S/c1-27-19-10-9-17(28(25,26)23-12-2-3-13-23)14-18(19)22-20(24)11-6-15-4-7-16(21)8-5-15/h4-11,14H,2-3,12-13H2,1H3,(H,22,24)/b11-6+
InChIKeyQFYOLBUEQOVSGG-IZZDOVSWSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.27
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

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 42992018
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 7733249
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361
2-(4-fluoroanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9098686
4-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 24636041
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 38010315
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 26848715
(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 38932274
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 94763117
(E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6089454

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (CID 30393885) is (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is QFYOLBUEQOVSGG-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-27-19-10-9-17(28(25,26)23-12-2-3-13-23)14-18(19)22-20(24)11-6-15-4-7-16(21)8-5-15/h4-11,14H,2-3,12-13H2,1H3,(H,22,24)/b11-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 404.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 30393885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).