tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate

C23H26ClN5O4S — CID 170987392

IUPACtert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(/N=C/NN)c2c1
InChIInChI=1S/C23H26ClN5O4S/c1-23(2,3)33-21(30)14-29(13-16-7-5-4-6-8-16)34(31,32)17-9-10-18-19(11-17)22(27-15-28-25)26-12-20(18)24/h4-12,15H,13-14,25H2,1-3H3,(H,26,27,28)
InChIKeyAJQKHHIHVXINKQ-UHFFFAOYSA-N
MW504.01 g/mol
LogP3.54
Rot. Bonds8

About tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate

tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate (PubChem CID 170987392) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate
PubChem CID170987392
Molecular FormulaC23H26ClN5O4S
Molecular Weight504.01 g/mol
Exact Mass503.14
IUPAC Nametert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(/N=C/NN)c2c1
InChIInChI=1S/C23H26ClN5O4S/c1-23(2,3)33-21(30)14-29(13-16-7-5-4-6-8-16)34(31,32)17-9-10-18-19(11-17)22(27-15-28-25)26-12-20(18)24/h4-12,15H,13-14,25H2,1-3H3,(H,26,27,28)
InChIKeyAJQKHHIHVXINKQ-UHFFFAOYSA-N
XLogP3.54
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate
CID 87991956
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-(pyridin-3-ylmethyl)amino]acetic acid
CID 18698232
butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate
CID 70137886
tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate
CID 16658469
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950
tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate;hydrochloride
CID 10138777
tert-butyl 2-[benzyl-(1,4-dichloroisoquinoline-7-carbonyl)amino]acetate
CID 18698356
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
CID 18698405
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 3901932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate (CID 170987392) is tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate is CC(C)(C)OC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(/N=C/NN)c2c1.
What is the InChIKey of tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate?
The InChIKey is AJQKHHIHVXINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-23(2,3)33-21(30)14-29(13-16-7-5-4-6-8-16)34(31,32)17-9-10-18-19(11-17)22(27-15-28-25)26-12-20(18)24/h4-12,15H,13-14,25H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate?
tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate has a molecular weight of 504.01 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate is sourced from PubChem (CID 170987392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).