(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid

C14H14ClN5O6S — CID 57257304

IUPAC(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc12
InChIInChI=1S/C14H14ClN5O6S/c15-9-5-18-12(19-14(16)17)8-3-6(1-2-7(8)9)27(25,26)20-10(13(23)24)4-11(21)22/h1-3,5,10,20H,4H2,(H,21,22)(H,23,24)(H4,16,17,18,19)/t10-/m0/s1
InChIKeyBLOOPJZYRFFEJI-JTQLQIEISA-N
MW415.82 g/mol
LogP-0.00
Rot. Bonds7

About (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid

(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid (PubChem CID 57257304) has the molecular formula C14H14ClN5O6S and a molecular weight of 415.82 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid
PubChem CID57257304
Molecular FormulaC14H14ClN5O6S
Molecular Weight415.82 g/mol
Exact Mass415.04
IUPAC Name(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc12
InChIInChI=1S/C14H14ClN5O6S/c15-9-5-18-12(19-14(16)17)8-3-6(1-2-7(8)9)27(25,26)20-10(13(23)24)4-11(21)22/h1-3,5,10,20H,4H2,(H,21,22)(H,23,24)(H4,16,17,18,19)/t10-/m0/s1
InChIKeyBLOOPJZYRFFEJI-JTQLQIEISA-N
XLogP-0.00
TPSA198.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
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

(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-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride
CID 16657953
(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate
CID 87992422
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanamide;hydrochloride
CID 18698207
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
(2S)-6-amino-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexanoic acid;tert-butyl N-[(5R)-5-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]hexyl]carbamate;tert-butyl N-[(5R)-5-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]hexyl]carbamate;deuterium monohydride
CID 159986864
2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
CID 157271652
2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 59106452
2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 54399587
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
CID 18698405
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
CID 59106441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid (CID 57257304) is (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc12.
What is the InChIKey of (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid?
The InChIKey is BLOOPJZYRFFEJI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClN5O6S/c15-9-5-18-12(19-14(16)17)8-3-6(1-2-7(8)9)27(25,26)20-10(13(23)24)4-11(21)22/h1-3,5,10,20H,4H2,(H,21,22)(H,23,24)(H4,16,17,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid?
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid has a molecular weight of 415.82 g/mol, XLogP of -0.00, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid is sourced from PubChem (CID 57257304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).