(E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C21H17FN2O4S — CID 70978678

IUPAC(E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(F)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C21H17FN2O4S/c1-28-19-10-5-16(22)13-20(19)29(26,27)18-8-6-17(7-9-18)24-21(25)11-4-15-3-2-12-23-14-15/h2-14H,1H3,(H,24,25)/b11-4+
InChIKeyVFJJEOUJAUJCQO-NYYWCZLTSA-N
MW412.44 g/mol
LogP3.71
Rot. Bonds6

About (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978678) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978678
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name(E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(F)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C21H17FN2O4S/c1-28-19-10-5-16(22)13-20(19)29(26,27)18-8-6-17(7-9-18)24-21(25)11-4-15-3-2-12-23-14-15/h2-14H,1H3,(H,24,25)/b11-4+
InChIKeyVFJJEOUJAUJCQO-NYYWCZLTSA-N
XLogP3.71
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Pyridinylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfonyl]phenyl]urea
CID 56929624
3-{4-[(5-Fluoro-2-methoxyphenyl)sulfamoyl]phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66610693
1-(Pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
CID 66611098
3-{4-[(2-Fluoro-3-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611206
N-{4-[(2-methoxyphenyl)sulfamoyl]phenyl}pyridine-4-carboxamide
CID 1078659
2-Fluoro-N-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 1164937
1-[4-(Benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 71655772
trans-(1R,2R)-2-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 76314702
(E)-3-(3-phenoxyphenyl)-2-(phenylsulfonyl)-N-(pyridin-3-ylmethyl)acrylamide
CID 1330387
1-[4-[2-Methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929531
3-{4-[(4-Fluoro-2-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 56929727
3-{4-[(3-Fluoro-4-propoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66609416

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978678) is (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1ccc(F)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is VFJJEOUJAUJCQO-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-28-19-10-5-16(22)13-20(19)29(26,27)18-8-6-17(7-9-18)24-21(25)11-4-15-3-2-12-23-14-15/h2-14H,1H3,(H,24,25)/b11-4+.
What are the key properties of (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 412.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).