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

C20H21Cl2N5O4S — CID 70072678

IUPAC(2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1.Cl
InChIInChI=1S/C20H20ClN5O4S.ClH/c1-13(19(27)28)26(12-14-5-3-2-4-6-14)31(29,30)16-7-8-17-15(9-16)10-23-11-18(17)24-20(22)25-21;/h2-11,13H,12H2,1H3,(H,27,28)(H3,22,24,25);1H/t13-;/m0./s1
InChIKeyRHORLVOFTJGJMG-ZOWNYOTGSA-N
MW498.39 g/mol
LogP3.20
Rot. Bonds7

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

(2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride (PubChem CID 70072678) has the molecular formula C20H21Cl2N5O4S and a molecular weight of 498.39 g/mol. Its IUPAC name is (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride
PubChem CID70072678
Molecular FormulaC20H21Cl2N5O4S
Molecular Weight498.39 g/mol
Exact Mass497.07
IUPAC Name(2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1.Cl
InChIInChI=1S/C20H20ClN5O4S.ClH/c1-13(19(27)28)26(12-14-5-3-2-4-6-14)31(29,30)16-7-8-17-15(9-16)10-23-11-18(17)24-20(22)25-21;/h2-11,13H,12H2,1H3,(H,27,28)(H3,22,24,25);1H/t13-;/m0./s1
InChIKeyRHORLVOFTJGJMG-ZOWNYOTGSA-N
XLogP3.20
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
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;hydrochloride
CID 70067723
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
2-[benzyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167989374
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950
[2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 173251820
4-[benzyl(propan-2-yl)sulfamoyl]-N-naphthalen-1-ylbenzamide
CID 16833704
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride
CID 70068645
2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167877301
methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
CID 71905541
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride (CID 70072678) is (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride is C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(NC(N)=NCl)cncc2c1.Cl.
What is the InChIKey of (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride?
The InChIKey is RHORLVOFTJGJMG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H20ClN5O4S.ClH/c1-13(19(27)28)26(12-14-5-3-2-4-6-14)31(29,30)16-7-8-17-15(9-16)10-23-11-18(17)24-20(22)25-21;/h2-11,13H,12H2,1H3,(H,27,28)(H3,22,24,25);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride?
(2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride has a molecular weight of 498.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 70072678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).