2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid

C14H22N2O4S — CID 43173093

IUPAC2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid
SMILESCCN(CC)Cc1ccc(CNS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C14H22N2O4S/c1-3-16(4-2)10-13-7-5-12(6-8-13)9-15-21(19,20)11-14(17)18/h5-8,15H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyZMDHMCHBTQONGB-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.03
Rot. Bonds9

About 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid

2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid (PubChem CID 43173093) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid
PubChem CID43173093
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid
SMILESCCN(CC)Cc1ccc(CNS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C14H22N2O4S/c1-3-16(4-2)10-13-7-5-12(6-8-13)9-15-21(19,20)11-14(17)18/h5-8,15H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyZMDHMCHBTQONGB-UHFFFAOYSA-N
XLogP1.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid?
The IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid (CID 43173093) is 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid.
What is the SMILES notation for 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid?
The canonical SMILES for 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid is CCN(CC)Cc1ccc(CNS(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid?
The InChIKey is ZMDHMCHBTQONGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-16(4-2)10-13-7-5-12(6-8-13)9-15-21(19,20)11-14(17)18/h5-8,15H,3-4,9-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid?
2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylaminomethyl)phenyl]methylsulfamoyl]acetic acid is sourced from PubChem (CID 43173093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).