ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate

C20H21NO5S — CID 11429139

IUPACethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
SMILESCCOC(=O)C#CN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-4-26-20(22)13-14-21(15-17-7-9-18(25-3)10-8-17)27(23,24)19-11-5-16(2)6-12-19/h5-12H,4,15H2,1-3H3
InChIKeyKBDCBMSWTKLZSO-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.72
Rot. Bonds6

About ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate

ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate (PubChem CID 11429139) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
PubChem CID11429139
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
SMILESCCOC(=O)C#CN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-4-26-20(22)13-14-21(15-17-7-9-18(25-3)10-8-17)27(23,24)19-11-5-16(2)6-12-19/h5-12H,4,15H2,1-3H3
InChIKeyKBDCBMSWTKLZSO-UHFFFAOYSA-N
XLogP2.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 134849971
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100794075
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931
2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylpropanamide
CID 132944062
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate?
The IUPAC name of ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate (CID 11429139) is ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate?
The canonical SMILES for ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate is CCOC(=O)C#CN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate?
The InChIKey is KBDCBMSWTKLZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-4-26-20(22)13-14-21(15-17-7-9-18(25-3)10-8-17)27(23,24)19-11-5-16(2)6-12-19/h5-12H,4,15H2,1-3H3.
What are the key properties of ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate?
ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate has a molecular weight of 387.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate is sourced from PubChem (CID 11429139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).