[2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate

C18H20N2O5S — CID 20632825

IUPAC[2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate
SMILESCC(=O)Nc1ccc(C(COS(C)(=O)=O)c2ccc(NC=O)cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-13(22)20-17-9-5-15(6-10-17)18(11-25-26(2,23)24)14-3-7-16(8-4-14)19-12-21/h3-10,12,18H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyGSGLJDZHAVKYQU-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.32
Rot. Bonds8

About [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate

[2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate (PubChem CID 20632825) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate
PubChem CID20632825
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate
SMILESCC(=O)Nc1ccc(C(COS(C)(=O)=O)c2ccc(NC=O)cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-13(22)20-17-9-5-15(6-10-17)18(11-25-26(2,23)24)14-3-7-16(8-4-14)19-12-21/h3-10,12,18H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyGSGLJDZHAVKYQU-UHFFFAOYSA-N
XLogP2.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(4-formamidophenyl)propyl]phenyl]acetamide
CID 59095975
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
methyl 2-(4-formamidophenyl)propanoate
CID 11356229
N-[4-[2-[2-(4-acetamidophenyl)-2-hydroxyethyl]sulfonyl-1-hydroxyethyl]phenyl]acetamide
CID 86739754
N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide
CID 139757852
N-[4-[cyano(phenyl)methyl]phenyl]acetamide
CID 2832029
N-[4-[bis(4-formamidophenyl)methyl]phenyl]formamide
CID 22490733
N-[4-[3-(4-acetamidophenyl)-1,3-dichloro-2-oxopropyl]phenyl]acetamide
CID 139644819
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
N-[4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]phenyl]acetamide
CID 171268646
2-[[2-(4-acetamidophenyl)-2-hydroxyethyl]amino]acetic acid
CID 82314595
ethyl 4-acetamidobenzenesulfonate
CID 91726392

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate?
The IUPAC name of [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate (CID 20632825) is [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate is CC(=O)Nc1ccc(C(COS(C)(=O)=O)c2ccc(NC=O)cc2)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate?
The InChIKey is GSGLJDZHAVKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13(22)20-17-9-5-15(6-10-17)18(11-25-26(2,23)24)14-3-7-16(8-4-14)19-12-21/h3-10,12,18H,11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate?
[2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate has a molecular weight of 376.43 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-(4-formamidophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 20632825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).