tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate

C24H26FNO4S — CID 154718920

IUPACtert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
SMILESC#CCN(C(C(=C)C(=O)OC(C)(C)C)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26FNO4S/c1-7-16-26(31(28,29)21-14-8-17(2)9-15-21)22(19-10-12-20(25)13-11-19)18(3)23(27)30-24(4,5)6/h1,8-15,22H,3,16H2,2,4-6H3
InChIKeyWPULTCPMDLRXBE-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate

tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate (PubChem CID 154718920) has the molecular formula C24H26FNO4S and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
PubChem CID154718920
Molecular FormulaC24H26FNO4S
Molecular Weight443.54 g/mol
Exact Mass443.16
IUPAC Nametert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
SMILESC#CCN(C(C(=C)C(=O)OC(C)(C)C)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26FNO4S/c1-7-16-26(31(28,29)21-14-8-17(2)9-15-21)22(19-10-12-20(25)13-11-19)18(3)23(27)30-24(4,5)6/h1,8-15,22H,3,16H2,2,4-6H3
InChIKeyWPULTCPMDLRXBE-UHFFFAOYSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102129113
carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide
CID 139250886
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 101345783
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 54771217
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
N-ethyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43453699
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 54771219
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 134926200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate (CID 154718920) is tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate is C#CCN(C(C(=C)C(=O)OC(C)(C)C)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate?
The InChIKey is WPULTCPMDLRXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4S/c1-7-16-26(31(28,29)21-14-8-17(2)9-15-21)22(19-10-12-20(25)13-11-19)18(3)23(27)30-24(4,5)6/h1,8-15,22H,3,16H2,2,4-6H3.
What are the key properties of tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate?
tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate has a molecular weight of 443.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate is sourced from PubChem (CID 154718920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).