(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C20H19ClF2N2O4S — CID 16596504

IUPAC(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H19ClF2N2O4S/c21-16-9-8-15(13-18(16)30(27,28)25-11-3-4-12-25)24-19(26)10-7-14-5-1-2-6-17(14)29-20(22)23/h1-2,5-10,13,20H,3-4,11-12H2,(H,24,26)/b10-7+
InChIKeyXHTYYCUDFHXSGH-JXMROGBWSA-N
MW456.90 g/mol
LogP4.38
Rot. Bonds7

About (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 16596504) has the molecular formula C20H19ClF2N2O4S and a molecular weight of 456.90 g/mol. Its IUPAC name is (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID16596504
Molecular FormulaC20H19ClF2N2O4S
Molecular Weight456.90 g/mol
Exact Mass456.07
IUPAC Name(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H19ClF2N2O4S/c21-16-9-8-15(13-18(16)30(27,28)25-11-3-4-12-25)24-19(26)10-7-14-5-1-2-6-17(14)29-20(22)23/h1-2,5-10,13,20H,3-4,11-12H2,(H,24,26)/b10-7+
InChIKeyXHTYYCUDFHXSGH-JXMROGBWSA-N
XLogP4.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 54.38
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-[2-(difluoromethoxy)phenyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enamide
CID 38853151
3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
CID 103599180
3-[2-(difluoromethoxy)phenyl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 75942994
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
N-[4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 24601687
(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16597489
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 134019456
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide
CID 16602936
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3646487

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 16596504) is (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is XHTYYCUDFHXSGH-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4S/c21-16-9-8-15(13-18(16)30(27,28)25-11-3-4-12-25)24-19(26)10-7-14-5-1-2-6-17(14)29-20(22)23/h1-2,5-10,13,20H,3-4,11-12H2,(H,24,26)/b10-7+.
What are the key properties of (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 456.90 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 16596504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).