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

C56H72Cl4N12O8S3 — CID 162063663

IUPAC1-[[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
SMILESCCCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.CCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.CCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C19H24ClN5O4S.C19H26ClN5O2S.C18H22Cl2N2O2S/c1-2-9-25(19(17(26)27)7-3-4-8-19)30(28,29)12-5-6-13-14(10-12)16(24-18(21)22)23-11-15(13)20;1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20;1-3-10-22(18(2)8-4-5-9-18)25(23,24)13-6-7-14-15(11-13)17(20)21-12-16(14)19/h5-6,10-11H,2-4,7-9H2,1H3,(H,26,27)(H4,21,22,23,24);6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24);6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyZAECBXWMUGZRJW-UHFFFAOYSA-N
MW1279.28 g/mol
LogP11.39
Rot. Bonds18

About 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

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 (PubChem CID 162063663) has the molecular formula C56H72Cl4N12O8S3 and a molecular weight of 1279.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID162063663
Molecular FormulaC56H72Cl4N12O8S3
Molecular Weight1279.28 g/mol
Exact Mass1276.35
IUPAC Name1-[[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
SMILESCCCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.CCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.CCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C19H24ClN5O4S.C19H26ClN5O2S.C18H22Cl2N2O2S/c1-2-9-25(19(17(26)27)7-3-4-8-19)30(28,29)12-5-6-13-14(10-12)16(24-18(21)22)23-11-15(13)20;1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20;1-3-10-22(18(2)8-4-5-9-18)25(23,24)13-6-7-14-15(11-13)17(20)21-12-16(14)19/h5-6,10-11H,2-4,7-9H2,1H3,(H,26,27)(H4,21,22,23,24);6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24);6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyZAECBXWMUGZRJW-UHFFFAOYSA-N
XLogP11.39
TPSA316.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.28
LogP ≤ 511.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
CID 59106399
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
CID 59106441
ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate
CID 18698267
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclohexane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclohexyl)isoquinoline-7-sulfonamide
CID 160739197
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
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
(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]sulfonyl-(cyclohexylmethyl)amino]acetic acid
CID 18698405
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.CCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.CCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of 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?
The InChIKey is ZAECBXWMUGZRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4S.C19H26ClN5O2S.C18H22Cl2N2O2S/c1-2-9-25(19(17(26)27)7-3-4-8-19)30(28,29)12-5-6-13-14(10-12)16(24-18(21)22)23-11-15(13)20;1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20;1-3-10-22(18(2)8-4-5-9-18)25(23,24)13-6-7-14-15(11-13)17(20)21-12-16(14)19/h5-6,10-11H,2-4,7-9H2,1H3,(H,26,27)(H4,21,22,23,24);6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24);6-7,11-12H,3-5,8-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1279.28 g/mol, XLogP of 11.39, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162063663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).