2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid

C14H16ClN5O4S — CID 70067724

IUPAC2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1)C(=O)O
InChIInChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)9-3-4-10-8(5-9)6-17-7-11(10)18-13(16)19-15/h3-7,20H,1-2H3,(H,21,22)(H3,16,18,19)
InChIKeyBVCUURHLRAIYMU-UHFFFAOYSA-N
MW385.83 g/mol
LogP1.26
Rot. Bonds5

About 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid

2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid (PubChem CID 70067724) has the molecular formula C14H16ClN5O4S and a molecular weight of 385.83 g/mol. Its IUPAC name is 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid
PubChem CID70067724
Molecular FormulaC14H16ClN5O4S
Molecular Weight385.83 g/mol
Exact Mass385.06
IUPAC Name2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1)C(=O)O
InChIInChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)9-3-4-10-8(5-9)6-17-7-11(10)18-13(16)19-15/h3-7,20H,1-2H3,(H,21,22)(H3,16,18,19)
InChIKeyBVCUURHLRAIYMU-UHFFFAOYSA-N
XLogP1.26
TPSA146.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid (CID 70067724) is 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid is CC(C)(NS(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1)C(=O)O.
What is the InChIKey of 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid?
The InChIKey is BVCUURHLRAIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)9-3-4-10-8(5-9)6-17-7-11(10)18-13(16)19-15/h3-7,20H,1-2H3,(H,21,22)(H3,16,18,19).
What are the key properties of 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid?
2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid has a molecular weight of 385.83 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 70067724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).