ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane

C30H47IN2O10S2 — CID 158531995

IUPACethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane
SMILESCCOC(=O)CCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C.CCOC(=O)CCNS(=O)(=O)c1c(C)cc(OC)cc1C.CI
InChIInChI=1S/C15H23NO5S.C14H21NO5S.CH3I/c1-6-21-14(17)7-8-16(4)22(18,19)15-11(2)9-13(20-5)10-12(15)3;1-5-20-13(16)6-7-15-21(17,18)14-10(2)8-12(19-4)9-11(14)3;1-2/h9-10H,6-8H2,1-5H3;8-9,15H,5-7H2,1-4H3;1H3
InChIKeyHNMJBHCNNLKHJW-UHFFFAOYSA-N
MW786.75 g/mol
LogP4.48
Rot. Bonds14

About ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane

ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane (PubChem CID 158531995) has the molecular formula C30H47IN2O10S2 and a molecular weight of 786.75 g/mol. Its IUPAC name is ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane.

Molecular Properties

Compound Nameethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane
PubChem CID158531995
Molecular FormulaC30H47IN2O10S2
Molecular Weight786.75 g/mol
Exact Mass786.17
IUPAC Nameethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane
SMILESCCOC(=O)CCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C.CCOC(=O)CCNS(=O)(=O)c1c(C)cc(OC)cc1C.CI
InChIInChI=1S/C15H23NO5S.C14H21NO5S.CH3I/c1-6-21-14(17)7-8-16(4)22(18,19)15-11(2)9-13(20-5)10-12(15)3;1-5-20-13(16)6-7-15-21(17,18)14-10(2)8-12(19-4)9-11(14)3;1-2/h9-10H,6-8H2,1-5H3;8-9,15H,5-7H2,1-4H3;1H3
InChIKeyHNMJBHCNNLKHJW-UHFFFAOYSA-N
XLogP4.48
TPSA154.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.75
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane 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

N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
CID 62034487
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
CID 143749576
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404
N-(2-hydroxy-2-methylbutyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 65112859
N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide
CID 58392990
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 68643576
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
N-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597592

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane?
The IUPAC name of ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane (CID 158531995) is ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane.
What is the SMILES notation for ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane?
The canonical SMILES for ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane is CCOC(=O)CCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C.CCOC(=O)CCNS(=O)(=O)c1c(C)cc(OC)cc1C.CI.
What is the InChIKey of ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane?
The InChIKey is HNMJBHCNNLKHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S.C14H21NO5S.CH3I/c1-6-21-14(17)7-8-16(4)22(18,19)15-11(2)9-13(20-5)10-12(15)3;1-5-20-13(16)6-7-15-21(17,18)14-10(2)8-12(19-4)9-11(14)3;1-2/h9-10H,6-8H2,1-5H3;8-9,15H,5-7H2,1-4H3;1H3.
What are the key properties of ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane?
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane has a molecular weight of 786.75 g/mol, XLogP of 4.48, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane is sourced from PubChem (CID 158531995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).