(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

C38H42Cl4N12O8S3 — CID 158586801

About (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

(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 (PubChem CID 158586801) has the molecular formula C38H42Cl4N12O8S3 and a molecular weight of 1032.84 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158586801
• Molecular Formula: C38H42Cl4N12O8S3
• Molecular Weight: 1032.84 g/mol
• Exact Mass: 1030.12
• IUPAC Name: (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
• SMILES: CC(C)NS(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.CC(C)NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.C[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
• InChI: InChI=1S/C13H14ClN5O4S.C13H16ClN5O2S.C12H12Cl2N2O2S/c1-6(12(20)21)19-24(22,23)7-2-3-8-9(4-7)11(18-13(15)16)17-5-10(8)14;1-7(2)19-22(20,21)8-3-4-9-10(5-8)12(18-13(15)16)17-6-11(9)14;1-7(2)16-19(17,18)8-3-4-9-10(5-8)12(14)15-6-11(9)13/h2-6,19H,1H3,(H,20,21)(H4,15,16,17,18);3-7,19H,1-2H3,(H4,15,16,17,18);3-7,16H,1-2H3/t6-;;/m0../s1
• InChIKey: HTXUZGGELCQWAU-ILKKLZGPSA-N
• XLogP: 5.25
• TPSA: 343.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.84
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)NS(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.CC(C)NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.C[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O.

What is the InChIKey of (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?

The InChIKey is HTXUZGGELCQWAU-ILKKLZGPSA-N. The full InChI is InChI=1S/C13H14ClN5O4S.C13H16ClN5O2S.C12H12Cl2N2O2S/c1-6(12(20)21)19-24(22,23)7-2-3-8-9(4-7)11(18-13(15)16)17-5-10(8)14;1-7(2)19-22(20,21)8-3-4-9-10(5-8)12(18-13(15)16)17-6-11(9)14;1-7(2)16-19(17,18)8-3-4-9-10(5-8)12(14)15-6-11(9)13/h2-6,19H,1H3,(H,20,21)(H4,15,16,17,18);3-7,19H,1-2H3,(H4,15,16,17,18);3-7,16H,1-2H3/t6-;;/m0../s1.

What are the key properties of (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?

(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 has a molecular weight of 1032.84 g/mol, XLogP of 5.25, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158586801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).