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

C14H17Cl2N5O4S — CID 70067723

IUPAC2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(NS(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1)C(=O)O.Cl
InChIInChI=1S/C14H16ClN5O4S.ClH/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);1H
InChIKeyMRGFQQRXRQAUBY-UHFFFAOYSA-N
MW422.29 g/mol
LogP1.68
Rot. Bonds5

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

2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride (PubChem CID 70067723) has the molecular formula C14H17Cl2N5O4S and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride
PubChem CID70067723
Molecular FormulaC14H17Cl2N5O4S
Molecular Weight422.29 g/mol
Exact Mass421.04
IUPAC Name2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(NS(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1)C(=O)O.Cl
InChIInChI=1S/C14H16ClN5O4S.ClH/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);1H
InChIKeyMRGFQQRXRQAUBY-UHFFFAOYSA-N
XLogP1.68
TPSA146.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 51.68
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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Related Compounds

2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid
CID 70067724
2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanamide;hydrochloride
CID 70070046
1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine
CID 70074759
(2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride
CID 70072678
(2R)-1-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 70067610
2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride
CID 70072006
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride
CID 16657953
[2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 173251820
(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride
CID 70068645
(2R)-3-hydroxy-2-methyl-2-[[5-(methylamino)naphthalen-2-yl]sulfonylamino]propanoic acid
CID 139212146
2-[(3,4-difluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263772
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride (CID 70067723) is 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride is CC(C)(NS(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1)C(=O)O.Cl.
What is the InChIKey of 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride?
The InChIKey is MRGFQQRXRQAUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O4S.ClH/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);1H.
What are the key properties of 2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride?
2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride has a molecular weight of 422.29 g/mol, XLogP of 1.68, 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;hydrochloride is sourced from PubChem (CID 70067723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).