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

C50H60Cl4N12O8S3 — CID 160739197

IUPAC1-[[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
SMILESCC1(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CCCCC1.CC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCCC1.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCCC3)cc12
InChIInChI=1S/C17H20ClN5O4S.C17H22ClN5O2S.C16H18Cl2N2O2S/c18-13-9-21-14(22-16(19)20)12-8-10(4-5-11(12)13)28(26,27)23-17(15(24)25)6-2-1-3-7-17;1-17(7-3-2-4-8-17)23-26(24,25)11-5-6-12-13(9-11)15(22-16(19)20)21-10-14(12)18;1-16(7-3-2-4-8-16)20-23(21,22)11-5-6-12-13(9-11)15(18)19-10-14(12)17/h4-5,8-9,23H,1-3,6-7H2,(H,24,25)(H4,19,20,21,22);5-6,9-10,23H,2-4,7-8H2,1H3,(H4,19,20,21,22);5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyRVISMMDKHFOKJV-UHFFFAOYSA-N
MW1195.12 g/mol
LogP9.20
Rot. Bonds12

About 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

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 (PubChem CID 160739197) has the molecular formula C50H60Cl4N12O8S3 and a molecular weight of 1195.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID160739197
Molecular FormulaC50H60Cl4N12O8S3
Molecular Weight1195.12 g/mol
Exact Mass1192.26
IUPAC Name1-[[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
SMILESCC1(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CCCCC1.CC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCCC1.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCCC3)cc12
InChIInChI=1S/C17H20ClN5O4S.C17H22ClN5O2S.C16H18Cl2N2O2S/c18-13-9-21-14(22-16(19)20)12-8-10(4-5-11(12)13)28(26,27)23-17(15(24)25)6-2-1-3-7-17;1-17(7-3-2-4-8-17)23-26(24,25)11-5-6-12-13(9-11)15(22-16(19)20)21-10-14(12)18;1-16(7-3-2-4-8-16)20-23(21,22)11-5-6-12-13(9-11)15(18)19-10-14(12)17/h4-5,8-9,23H,1-3,6-7H2,(H,24,25)(H4,19,20,21,22);5-6,9-10,23H,2-4,7-8H2,1H3,(H4,19,20,21,22);5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyRVISMMDKHFOKJV-UHFFFAOYSA-N
XLogP9.20
TPSA343.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001195.12
LogP ≤ 59.20
H-Bond Donors ≤ 58
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CCCCC1.CC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCCC1.NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCCC3)cc12.
What is the InChIKey of 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?
The InChIKey is RVISMMDKHFOKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O4S.C17H22ClN5O2S.C16H18Cl2N2O2S/c18-13-9-21-14(22-16(19)20)12-8-10(4-5-11(12)13)28(26,27)23-17(15(24)25)6-2-1-3-7-17;1-17(7-3-2-4-8-17)23-26(24,25)11-5-6-12-13(9-11)15(22-16(19)20)21-10-14(12)18;1-16(7-3-2-4-8-16)20-23(21,22)11-5-6-12-13(9-11)15(18)19-10-14(12)17/h4-5,8-9,23H,1-3,6-7H2,(H,24,25)(H4,19,20,21,22);5-6,9-10,23H,2-4,7-8H2,1H3,(H4,19,20,21,22);5-6,9-10,20H,2-4,7-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1195.12 g/mol, XLogP of 9.20, 12 rotatable bonds, 8 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]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 is sourced from PubChem (CID 160739197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).