4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid

C16H18ClN5O5S — CID 16658031

IUPAC4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCOCC3)cc12
InChIInChI=1S/C16H18ClN5O5S/c17-12-8-20-13(21-15(18)19)11-7-9(1-2-10(11)12)28(25,26)22-16(14(23)24)3-5-27-6-4-16/h1-2,7-8,22H,3-6H2,(H,23,24)(H4,18,19,20,21)
InChIKeyZHHDLYHTFLCWAS-UHFFFAOYSA-N
MW427.87 g/mol
LogP0.71
Rot. Bonds5

About 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid

4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid (PubChem CID 16658031) has the molecular formula C16H18ClN5O5S and a molecular weight of 427.87 g/mol. Its IUPAC name is 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid
PubChem CID16658031
Molecular FormulaC16H18ClN5O5S
Molecular Weight427.87 g/mol
Exact Mass427.07
IUPAC Name4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCOCC3)cc12
InChIInChI=1S/C16H18ClN5O5S/c17-12-8-20-13(21-15(18)19)11-7-9(1-2-10(11)12)28(25,26)22-16(14(23)24)3-5-27-6-4-16/h1-2,7-8,22H,3-6H2,(H,23,24)(H4,18,19,20,21)
InChIKeyZHHDLYHTFLCWAS-UHFFFAOYSA-N
XLogP0.71
TPSA169.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 50.71
H-Bond Donors ≤ 54
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

Substituted glycine deriv. 29
CID 9802514
Substituted glycine deriv. 28
CID 9822928
1-({4-Chloro-1-[(Diaminomethylidene)amino]isoquinolin-7-Yl}sulfonyl)-D-Proline
CID 9843775
Substituted glycine deriv. 27
CID 9930716
2-[4-Chloro-7-({1-[(4-methylpiperazin-1-yl)carbonyl]cyclopentyl}sulfamoyl)isoquinolin-1-yl]guanidine
CID 9935474
2-(((4-Chloro-1-guanidino-7-isoquinolinyl)sulfonyl)amino)isobutyric acid
CID 9952109
2-(4-Chloro-7-{[1-(morpholin-4-ylcarbonyl)cyclopentyl]sulfamoyl}isoquinolin-1-yl)guanidine
CID 9956843
Cycloleucine deriv. 39
CID 9956922
Substituted glycine deriv. 22
CID 16657876
Substituted glycine deriv. 23
CID 16657879
Substituted glycine deriv. 24
CID 16657882
Substituted glycine deriv. 25
CID 16657950

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid (CID 16658031) is 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCOCC3)cc12.
What is the InChIKey of 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid?
The InChIKey is ZHHDLYHTFLCWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O5S/c17-12-8-20-13(21-15(18)19)11-7-9(1-2-10(11)12)28(25,26)22-16(14(23)24)3-5-27-6-4-16/h1-2,7-8,22H,3-6H2,(H,23,24)(H4,18,19,20,21).
What are the key properties of 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid?
4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid has a molecular weight of 427.87 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 16658031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).