(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate

C17H17ClF3N5O5S — CID 87992422

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H17ClF3N5O5S/c1-7(2)12(14(27)31-15(28)17(19,20)21)26-32(29,30)8-3-4-9-10(5-8)13(25-16(22)23)24-6-11(9)18/h3-7,12,26H,1-2H3,(H4,22,23,24,25)/t12-/m0/s1
InChIKeyPSIHIIDLNRJURD-LBPRGKRZSA-N
MW495.87 g/mol
LogP1.73
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate (PubChem CID 87992422) has the molecular formula C17H17ClF3N5O5S and a molecular weight of 495.87 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate
PubChem CID87992422
Molecular FormulaC17H17ClF3N5O5S
Molecular Weight495.87 g/mol
Exact Mass495.06
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H17ClF3N5O5S/c1-7(2)12(14(27)31-15(28)17(19,20)21)26-32(29,30)8-3-4-9-10(5-8)13(25-16(22)23)24-6-11(9)18/h3-7,12,26H,1-2H3,(H4,22,23,24,25)/t12-/m0/s1
InChIKeyPSIHIIDLNRJURD-LBPRGKRZSA-N
XLogP1.73
TPSA166.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.87
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanamide;hydrochloride
CID 18698207
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid
CID 57257304
[2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate
CID 87991956
tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride
CID 10138777
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950
2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 59106452
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
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
1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide
CID 54332135
(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

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate (CID 87992422) is (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate?
The InChIKey is PSIHIIDLNRJURD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClF3N5O5S/c1-7(2)12(14(27)31-15(28)17(19,20)21)26-32(29,30)8-3-4-9-10(5-8)13(25-16(22)23)24-6-11(9)18/h3-7,12,26H,1-2H3,(H4,22,23,24,25)/t12-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate?
(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate has a molecular weight of 495.87 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 87992422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).