3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide

C21H22FN3O4S — CID 55767592

IUPAC3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)cc1F
InChIInChI=1S/C21H22FN3O4S/c1-25-13-3-4-20(25)24-30(27,28)17-9-7-16(8-10-17)23-21(26)12-6-15-5-11-19(29-2)18(22)14-15/h5-12,14H,3-4,13H2,1-2H3,(H,23,26)
InChIKeyGVJDEWJWJSBLLC-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.30
Rot. Bonds6

About 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide

3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide (PubChem CID 55767592) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
PubChem CID55767592
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)cc1F
InChIInChI=1S/C21H22FN3O4S/c1-25-13-3-4-20(25)24-30(27,28)17-9-7-16(8-10-17)23-21(26)12-6-15-5-11-19(29-2)18(22)14-15/h5-12,14H,3-4,13H2,1-2H3,(H,23,26)
InChIKeyGVJDEWJWJSBLLC-UHFFFAOYSA-N
XLogP3.30
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 55967562
(E)-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55705863
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76866032
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55766458
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide (CID 55767592) is 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The InChIKey is GVJDEWJWJSBLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-25-13-3-4-20(25)24-30(27,28)17-9-7-16(8-10-17)23-21(26)12-6-15-5-11-19(29-2)18(22)14-15/h5-12,14H,3-4,13H2,1-2H3,(H,23,26).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide has a molecular weight of 431.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 55767592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).