methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate

C25H29N3O6S — CID 55516644

IUPACmethyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C25H29N3O6S/c1-33-25(30)20-7-10-23(27-12-2-3-13-27)22(18-20)26-24(29)11-6-19-4-8-21(9-5-19)35(31,32)28-14-16-34-17-15-28/h4-11,18H,2-3,12-17H2,1H3,(H,26,29)/b11-6+
InChIKeyJCLDXLVDAHFIGQ-IZZDOVSWSA-N
MW499.59 g/mol
LogP2.75
Rot. Bonds7

About methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55516644) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55516644
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Namemethyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C25H29N3O6S/c1-33-25(30)20-7-10-23(27-12-2-3-13-27)22(18-20)26-24(29)11-6-19-4-8-21(9-5-19)35(31,32)28-14-16-34-17-15-28/h4-11,18H,2-3,12-17H2,1H3,(H,26,29)/b11-6+
InChIKeyJCLDXLVDAHFIGQ-IZZDOVSWSA-N
XLogP2.75
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate with MolForge

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Related Compounds

(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 24652753
3-(4-methylphenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4620273
methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516935
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 24585839
N-(2-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904558
(E)-N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2600144
(E)-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)-3-pyridin-2-ylprop-2-enamide
CID 55736429
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)prop-2-enamide
CID 166404561
3-(2-chlorophenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3529783
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2485069
(E)-N-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2386809

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate (CID 55516644) is methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is JCLDXLVDAHFIGQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-33-25(30)20-7-10-23(27-12-2-3-13-27)22(18-20)26-24(29)11-6-19-4-8-21(9-5-19)35(31,32)28-14-16-34-17-15-28/h4-11,18H,2-3,12-17H2,1H3,(H,26,29)/b11-6+.
What are the key properties of methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 499.59 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55516644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).