methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate

C20H25NO5S — CID 4998225

IUPACmethyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C20H25NO5S/c1-3-4-14-26-17-10-12-18(13-11-17)27(23,24)21-19(20(22)25-2)15-16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3
InChIKeyCSTHWOKSJUJRPW-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.93
Rot. Bonds10

About methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate

methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 4998225) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID4998225
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Namemethyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C20H25NO5S/c1-3-4-14-26-17-10-12-18(13-11-17)27(23,24)21-19(20(22)25-2)15-16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3
InChIKeyCSTHWOKSJUJRPW-UHFFFAOYSA-N
XLogP2.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate (CID 4998225) is methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate is CCCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is CSTHWOKSJUJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-3-4-14-26-17-10-12-18(13-11-17)27(23,24)21-19(20(22)25-2)15-16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3.
What are the key properties of methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate?
methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 391.49 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 4998225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).