2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid

C18H17ClN6O4S — CID 18698232

IUPAC2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3cccnc3)cc12
InChIInChI=1S/C18H17ClN6O4S/c19-15-8-23-17(24-18(20)21)14-6-12(3-4-13(14)15)30(28,29)25(10-16(26)27)9-11-2-1-5-22-7-11/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24)
InChIKeyCZCOGZKCUPMCRK-UHFFFAOYSA-N
MW448.89 g/mol
LogP1.46
Rot. Bonds7

About 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid

2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid (PubChem CID 18698232) has the molecular formula C18H17ClN6O4S and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
PubChem CID18698232
Molecular FormulaC18H17ClN6O4S
Molecular Weight448.89 g/mol
Exact Mass448.07
IUPAC Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3cccnc3)cc12
InChIInChI=1S/C18H17ClN6O4S/c19-15-8-23-17(24-18(20)21)14-6-12(3-4-13(14)15)30(28,29)25(10-16(26)27)9-11-2-1-5-22-7-11/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24)
InChIKeyCZCOGZKCUPMCRK-UHFFFAOYSA-N
XLogP1.46
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)methyl]amino]acetic acid
CID 59106431
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
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950
2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 146128171
tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate
CID 170987392
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-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 4075266
N-methyl-2-[(3-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetamide
CID 170380760
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid;2-[4-chloro-7-(propan-2-ylsulfamoyl)isoquinolin-1-yl]guanidine;1,4-dichloro-N-propan-2-ylisoquinoline-7-sulfonamide
CID 158586801
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-pyridin-3-ylacetamide
CID 2521158

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid (CID 18698232) is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3cccnc3)cc12.
What is the InChIKey of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
The InChIKey is CZCOGZKCUPMCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O4S/c19-15-8-23-17(24-18(20)21)14-6-12(3-4-13(14)15)30(28,29)25(10-16(26)27)9-11-2-1-5-22-7-11/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24).
What are the key properties of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid?
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid has a molecular weight of 448.89 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 18698232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).