tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride

C16H21Cl2N5O4S — CID 10138777

IUPACtert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.Cl
InChIInChI=1S/C16H20ClN5O4S.ClH/c1-16(2,3)26-13(23)8-21-27(24,25)9-4-5-10-11(6-9)14(22-15(18)19)20-7-12(10)17;/h4-7,21H,8H2,1-3H3,(H4,18,19,20,22);1H
InChIKeyUSRUWXHUOVWOAH-UHFFFAOYSA-N
MW450.35 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride

tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride (PubChem CID 10138777) has the molecular formula C16H21Cl2N5O4S and a molecular weight of 450.35 g/mol. Its IUPAC name is tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride
PubChem CID10138777
Molecular FormulaC16H21Cl2N5O4S
Molecular Weight450.35 g/mol
Exact Mass449.07
IUPAC Nametert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.Cl
InChIInChI=1S/C16H20ClN5O4S.ClH/c1-16(2,3)26-13(23)8-21-27(24,25)9-4-5-10-11(6-9)14(22-15(18)19)20-7-12(10)17;/h4-7,21H,8H2,1-3H3,(H4,18,19,20,22);1H
InChIKeyUSRUWXHUOVWOAH-UHFFFAOYSA-N
XLogP1.83
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 51.83
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]sulfonylamino]-2-methylpropanoic acid;hydrochloride
CID 16657953
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanamide;hydrochloride
CID 18698207
(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate
CID 87992422
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid
CID 57257304
2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 59106452
2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
CID 157271652
(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
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
(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
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
CID 59106441
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride?
The IUPAC name of tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride (CID 10138777) is tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride.
What is the SMILES notation for tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride?
The canonical SMILES for tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.Cl.
What is the InChIKey of tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride?
The InChIKey is USRUWXHUOVWOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O4S.ClH/c1-16(2,3)26-13(23)8-21-27(24,25)9-4-5-10-11(6-9)14(22-15(18)19)20-7-12(10)17;/h4-7,21H,8H2,1-3H3,(H4,18,19,20,22);1H.
What are the key properties of tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride?
tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride has a molecular weight of 450.35 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride is sourced from PubChem (CID 10138777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).