ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate

C22H27NO4S — CID 15423577

IUPACethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
SMILESC=CCN(Cc1ccc(C(=O)OCC)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H27NO4S/c1-6-12-23(15-19-8-10-20(11-9-19)22(24)27-7-2)28(25,26)21-17(4)13-16(3)14-18(21)5/h6,8-11,13-14H,1,7,12,15H2,2-5H3
InChIKeyICLGIQXTUWRKSN-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.17
Rot. Bonds8

About ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 15423577) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
PubChem CID15423577
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
SMILESC=CCN(Cc1ccc(C(=O)OCC)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H27NO4S/c1-6-12-23(15-19-8-10-20(11-9-19)22(24)27-7-2)28(25,26)21-17(4)13-16(3)14-18(21)5/h6,8-11,13-14H,1,7,12,15H2,2-5H3
InChIKeyICLGIQXTUWRKSN-UHFFFAOYSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 4105507
ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate
CID 4053733
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 166290411
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155
N-ethyl-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107327365
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 100795274
N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol
CID 123552470

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate (CID 15423577) is ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate is C=CCN(Cc1ccc(C(=O)OCC)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate?
The InChIKey is ICLGIQXTUWRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-6-12-23(15-19-8-10-20(11-9-19)22(24)27-7-2)28(25,26)21-17(4)13-16(3)14-18(21)5/h6,8-11,13-14H,1,7,12,15H2,2-5H3.
What are the key properties of ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 401.53 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 15423577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).