N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C25H28F2N2O4S — CID 72687398

IUPACN-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C25H28F2N2O4S/c26-23-6-3-7-24(27)22(23)18-29(20-4-1-2-5-20)25(30)13-10-19-8-11-21(12-9-19)34(31,32)28-14-16-33-17-15-28/h3,6-13,20H,1-2,4-5,14-18H2
InChIKeyJLNVBSDNKXJZCO-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.97
Rot. Bonds7

About N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 72687398) has the molecular formula C25H28F2N2O4S and a molecular weight of 490.57 g/mol. Its IUPAC name is N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID72687398
Molecular FormulaC25H28F2N2O4S
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC NameN-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C25H28F2N2O4S/c26-23-6-3-7-24(27)22(23)18-29(20-4-1-2-5-20)25(30)13-10-19-8-11-21(12-9-19)34(31,32)28-14-16-33-17-15-28/h3,6-13,20H,1-2,4-5,14-18H2
InChIKeyJLNVBSDNKXJZCO-UHFFFAOYSA-N
XLogP3.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 76859964
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 9296351
N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 72687589
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
CID 55334511
(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 55531051
(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421551
(E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6023993
(2-oxocyclohexyl) 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5122490
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonylbenzamide
CID 30278785
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2336227
N-cyclopentyl-N-cyclopropyl-3-morpholin-4-ylsulfonylbenzamide
CID 52568346
(E)-N-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2386809

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 72687398) is N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1c(F)cccc1F)C1CCCC1.
What is the InChIKey of N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is JLNVBSDNKXJZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O4S/c26-23-6-3-7-24(27)22(23)18-29(20-4-1-2-5-20)25(30)13-10-19-8-11-21(12-9-19)34(31,32)28-14-16-33-17-15-28/h3,6-13,20H,1-2,4-5,14-18H2.
What are the key properties of N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 490.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 72687398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).