butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate

C23H25Cl2N5O4S — CID 70137886

IUPACbutyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate
SMILESCCCCOC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C23H25Cl2N5O4S/c1-2-3-9-34-21(31)14-30(13-15-5-4-6-16(24)10-15)35(32,33)17-7-8-18-19(11-17)22(29-23(26)27)28-12-20(18)25/h4-8,10-12H,2-3,9,13-14H2,1H3,(H4,26,27,28,29)
InChIKeyJHAYBQDIJFNICX-UHFFFAOYSA-N
MW538.46 g/mol
LogP3.98
Rot. Bonds10

About butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate

butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate (PubChem CID 70137886) has the molecular formula C23H25Cl2N5O4S and a molecular weight of 538.46 g/mol. Its IUPAC name is butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate
PubChem CID70137886
Molecular FormulaC23H25Cl2N5O4S
Molecular Weight538.46 g/mol
Exact Mass537.10
IUPAC Namebutyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate
SMILESCCCCOC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C23H25Cl2N5O4S/c1-2-3-9-34-21(31)14-30(13-15-5-4-6-16(24)10-15)35(32,33)17-7-8-18-19(11-17)22(29-23(26)27)28-12-20(18)25/h4-8,10-12H,2-3,9,13-14H2,1H3,(H4,26,27,28,29)
InChIKeyJHAYBQDIJFNICX-UHFFFAOYSA-N
XLogP3.98
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate with MolForge

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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-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 18698232
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 59106431
tert-butyl 2-[benzyl-[4-chloro-1-(hydrazinylmethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate
CID 170987392
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
CID 18698405
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-propylamino]cyclopentane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclopentyl)-N-propylisoquinoline-7-sulfonamide
CID 162063663
ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate
CID 18698267
6-chloro-N-[(3-chlorophenyl)methyl]-N-ethylpyridine-3-sulfonamide
CID 61045031
[2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 173251820
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793628

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate?
The IUPAC name of butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate (CID 70137886) is butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate.
What is the SMILES notation for butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate?
The canonical SMILES for butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate is CCCCOC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate?
The InChIKey is JHAYBQDIJFNICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O4S/c1-2-3-9-34-21(31)14-30(13-15-5-4-6-16(24)10-15)35(32,33)17-7-8-18-19(11-17)22(29-23(26)27)28-12-20(18)25/h4-8,10-12H,2-3,9,13-14H2,1H3,(H4,26,27,28,29).
What are the key properties of butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate?
butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate has a molecular weight of 538.46 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate is sourced from PubChem (CID 70137886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).