2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid

C20H20ClN5O4S — CID 59106431

IUPAC2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1
InChIInChI=1S/C20H20ClN5O4S/c1-12-2-4-13(5-3-12)10-26(11-18(27)28)31(29,30)14-6-7-15-16(8-14)19(25-20(22)23)24-9-17(15)21/h2-9H,10-11H2,1H3,(H,27,28)(H4,22,23,24,25)
InChIKeyCHOBEILLHCOFES-UHFFFAOYSA-N
MW461.93 g/mol
LogP2.38
Rot. Bonds7

About 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid

2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid (PubChem CID 59106431) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
PubChem CID59106431
Molecular FormulaC20H20ClN5O4S
Molecular Weight461.93 g/mol
Exact Mass461.09
IUPAC Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1
InChIInChI=1S/C20H20ClN5O4S/c1-12-2-4-13(5-3-12)10-26(11-18(27)28)31(29,30)14-6-7-15-16(8-14)19(25-20(22)23)24-9-17(15)21/h2-9H,10-11H2,1H3,(H,27,28)(H4,22,23,24,25)
InChIKeyCHOBEILLHCOFES-UHFFFAOYSA-N
XLogP2.38
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 52.38
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-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 18698232
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
CID 18698405
[2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate
CID 87991956
butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate
CID 70137886
tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate
CID 170987392
2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
CID 59106399
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-propylamino]cyclopentane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclopentyl)-N-propylisoquinoline-7-sulfonamide
CID 162063663
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 4075266
ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate
CID 18698267
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid (CID 59106431) is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1.
What is the InChIKey of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The InChIKey is CHOBEILLHCOFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c1-12-2-4-13(5-3-12)10-26(11-18(27)28)31(29,30)14-6-7-15-16(8-14)19(25-20(22)23)24-9-17(15)21/h2-9H,10-11H2,1H3,(H,27,28)(H4,22,23,24,25).
What are the key properties of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid has a molecular weight of 461.93 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 59106431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).