methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate

C16H23NO4S — CID 134958782

IUPACmethyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCOC(=O)/C(=C/C(C)(C)C)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-12-7-9-13(10-8-12)22(19,20)17(5)14(15(18)21-6)11-16(2,3)4/h7-11H,1-6H3/b14-11-
InChIKeyLXYUIQBODGMOJC-KAMYIIQDSA-N
MW325.43 g/mol
LogP2.72
Rot. Bonds4

About methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate

methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate (PubChem CID 134958782) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate
PubChem CID134958782
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCOC(=O)/C(=C/C(C)(C)C)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-12-7-9-13(10-8-12)22(19,20)17(5)14(15(18)21-6)11-16(2,3)4/h7-11H,1-6H3/b14-11-
InChIKeyLXYUIQBODGMOJC-KAMYIIQDSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.72
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

methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 134958732
dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate
CID 102219387
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
3-ethyl-1-methyl-1-(4-methylphenyl)sulfonylurea
CID 15716436
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
1-methyl-1-(4-methylphenyl)sulfonyl-3-phenylurea
CID 15716439
3,4-dimethoxy-N-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 174695598
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
N-tert-butyl-4-[methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 2136205
N-methyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 135006273
N-[(Z)-1-[bis(benzenesulfonyl)amino]prop-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 122208308

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The IUPAC name of methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate (CID 134958782) is methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate.
What is the SMILES notation for methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The canonical SMILES for methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate is COC(=O)/C(=C/C(C)(C)C)N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The InChIKey is LXYUIQBODGMOJC-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-7-9-13(10-8-12)22(19,20)17(5)14(15(18)21-6)11-16(2,3)4/h7-11H,1-6H3/b14-11-.
What are the key properties of methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate?
methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate has a molecular weight of 325.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4,4-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]pent-2-enoate is sourced from PubChem (CID 134958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).