amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate

C15H21NO5S — CID 70133338

IUPACamino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate
SMILESCOc1ccc(S(=O)(=O)C(C)(CC=C(C)C)C(=O)ON)cc1
InChIInChI=1S/C15H21NO5S/c1-11(2)9-10-15(3,14(17)21-16)22(18,19)13-7-5-12(20-4)6-8-13/h5-9H,10,16H2,1-4H3
InChIKeyDWIVIVWCXIQKLG-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.00
Rot. Bonds6

About amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate

amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate (PubChem CID 70133338) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate.

Molecular Properties

Compound Nameamino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate
PubChem CID70133338
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Nameamino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate
SMILESCOc1ccc(S(=O)(=O)C(C)(CC=C(C)C)C(=O)ON)cc1
InChIInChI=1S/C15H21NO5S/c1-11(2)9-10-15(3,14(17)21-16)22(18,19)13-7-5-12(20-4)6-8-13/h5-9H,10,16H2,1-4H3
InChIKeyDWIVIVWCXIQKLG-UHFFFAOYSA-N
XLogP2.00
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-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

ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
2-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-amine
CID 115045053
3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-amine
CID 115048069
4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine
CID 117036317
ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide
CID 159863763
(E,2R)-2-(4-methoxyphenyl)sulfonyl-2-methyl-5-phenylpent-3-enoic acid
CID 124673623
2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
CID 159572893
4-methoxybenzenesulfonyl iodide
CID 23080708
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide
CID 162639468
2-but-2-ynyl-N-hydroxy-2-(4-methoxyphenyl)sulfonylhex-4-ynamide
CID 54254517
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281

Frequently Asked Questions

What is the IUPAC name of amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate?
The IUPAC name of amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate (CID 70133338) is amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate.
What is the SMILES notation for amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate?
The canonical SMILES for amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate is COc1ccc(S(=O)(=O)C(C)(CC=C(C)C)C(=O)ON)cc1.
What is the InChIKey of amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate?
The InChIKey is DWIVIVWCXIQKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11(2)9-10-15(3,14(17)21-16)22(18,19)13-7-5-12(20-4)6-8-13/h5-9H,10,16H2,1-4H3.
What are the key properties of amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate?
amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate has a molecular weight of 327.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate is sourced from PubChem (CID 70133338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).