methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate

C14H17ClN2O5S — CID 22751029

IUPACmethyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)NS(=O)(=O)/C=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O5S/c1-9(11-4-6-12(15)7-5-11)8-23(20,21)17-14(19)16-10(2)13(18)22-3/h4-8,10H,1-3H3,(H2,16,17,19)/b9-8+
InChIKeyPKFCPKSTTQTSMT-CMDGGOBGSA-N
MW360.82 g/mol
LogP1.89
Rot. Bonds5

About methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate

methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate (PubChem CID 22751029) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate
PubChem CID22751029
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC Namemethyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)NS(=O)(=O)/C=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O5S/c1-9(11-4-6-12(15)7-5-11)8-23(20,21)17-14(19)16-10(2)13(18)22-3/h4-8,10H,1-3H3,(H2,16,17,19)/b9-8+
InChIKeyPKFCPKSTTQTSMT-CMDGGOBGSA-N
XLogP1.89
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate?
The IUPAC name of methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate (CID 22751029) is methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate.
What is the SMILES notation for methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate?
The canonical SMILES for methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate is COC(=O)C(C)NC(=O)NS(=O)(=O)/C=C(\C)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate?
The InChIKey is PKFCPKSTTQTSMT-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17ClN2O5S/c1-9(11-4-6-12(15)7-5-11)8-23(20,21)17-14(19)16-10(2)13(18)22-3/h4-8,10H,1-3H3,(H2,16,17,19)/b9-8+.
What are the key properties of methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate?
methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate has a molecular weight of 360.82 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoate is sourced from PubChem (CID 22751029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).