methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate

C17H17NO4S — CID 3262113

IUPACmethyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate
SMILESC=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO4S/c1-3-13-18(23(20,21)16-7-5-4-6-8-16)15-11-9-14(10-12-15)17(19)22-2/h3-12H,1,13H2,2H3
InChIKeyXNQQMIFWOOPLLU-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.85
Rot. Bonds6

About methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate

methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate (PubChem CID 3262113) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate
PubChem CID3262113
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate
SMILESC=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO4S/c1-3-13-18(23(20,21)16-7-5-4-6-8-16)15-11-9-14(10-12-15)17(19)22-2/h3-12H,1,13H2,2H3
InChIKeyXNQQMIFWOOPLLU-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate?
The IUPAC name of methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate (CID 3262113) is methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate.
What is the SMILES notation for methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate?
The canonical SMILES for methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate is C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate?
The InChIKey is XNQQMIFWOOPLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-13-18(23(20,21)16-7-5-4-6-8-16)15-11-9-14(10-12-15)17(19)22-2/h3-12H,1,13H2,2H3.
What are the key properties of methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate?
methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate has a molecular weight of 331.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzenesulfonyl(prop-2-enyl)amino]benzoate is sourced from PubChem (CID 3262113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).