2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid

C11H15N3O5S — CID 83116835

IUPAC2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H15N3O5S/c12-11(17)13-5-6-14-20(18,19)9-3-1-8(2-4-9)7-10(15)16/h1-4,14H,5-7H2,(H,15,16)(H3,12,13,17)
InChIKeyAAWYWNSKLFMNAI-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.74
Rot. Bonds7

About 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid

2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid (PubChem CID 83116835) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid
PubChem CID83116835
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H15N3O5S/c12-11(17)13-5-6-14-20(18,19)9-3-1-8(2-4-9)7-10(15)16/h1-4,14H,5-7H2,(H,15,16)(H3,12,13,17)
InChIKeyAAWYWNSKLFMNAI-UHFFFAOYSA-N
XLogP-0.74
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
CID 83115023
2-[(4-fluorophenyl)sulfonylamino]ethylurea
CID 78994332
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
2-[4-[2-[(4-acetylphenyl)sulfonylamino]ethyl]phenyl]acetic acid
CID 12945846
N-[2-[[4-(aminomethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 43552821
2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
CID 106155951
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
2-[4-(2,3-dimethylbutylsulfamoyl)phenyl]acetic acid
CID 64568245
2-[4-[(2-fluoro-2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 146137544
2-[4-[2-(benzenesulfonamido)ethyl]phenyl]acetamide
CID 54332606

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid (CID 83116835) is 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid is NC(=O)NCCNS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid?
The InChIKey is AAWYWNSKLFMNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c12-11(17)13-5-6-14-20(18,19)9-3-1-8(2-4-9)7-10(15)16/h1-4,14H,5-7H2,(H,15,16)(H3,12,13,17).
What are the key properties of 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid?
2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid has a molecular weight of 301.32 g/mol, XLogP of -0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 83116835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).