bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate

C54H46F4N6O16S4 — CID 158532091

IUPACbis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate
SMILESCCCN(c1cnc(N(CCC)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1.O=C=O.O=C=O.O=COCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27F2N3O4S2.C25H19F2N3O8S2.2CO2/c1-3-17-31(37(33,34)22-13-9-20(28)10-14-22)26-19-30-27(25-8-6-5-7-24(25)26)32(18-4-2)38(35,36)23-15-11-21(29)12-16-23;26-18-5-9-20(10-6-18)39(33,34)29(14-37-16-31)24-13-28-25(23-4-2-1-3-22(23)24)30(15-38-17-32)40(35,36)21-11-7-19(27)8-12-21;2*2-1-3/h5-16,19H,3-4,17-18H2,1-2H3;1-13,16-17H,14-15H2;;
InChIKeyHNMOXIAFBZAPMN-UHFFFAOYSA-N
MW1239.25 g/mol
LogP7.72
Rot. Bonds22

About bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate

bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate (PubChem CID 158532091) has the molecular formula C54H46F4N6O16S4 and a molecular weight of 1239.25 g/mol. Its IUPAC name is bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate.

Molecular Properties

Compound Namebis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate
PubChem CID158532091
Molecular FormulaC54H46F4N6O16S4
Molecular Weight1239.25 g/mol
Exact Mass1238.18
IUPAC Namebis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate
SMILESCCCN(c1cnc(N(CCC)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1.O=C=O.O=C=O.O=COCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27F2N3O4S2.C25H19F2N3O8S2.2CO2/c1-3-17-31(37(33,34)22-13-9-20(28)10-14-22)26-19-30-27(25-8-6-5-7-24(25)26)32(18-4-2)38(35,36)23-15-11-21(29)12-16-23;26-18-5-9-20(10-6-18)39(33,34)29(14-37-16-31)24-13-28-25(23-4-2-1-3-22(23)24)30(15-38-17-32)40(35,36)21-11-7-19(27)8-12-21;2*2-1-3/h5-16,19H,3-4,17-18H2,1-2H3;1-13,16-17H,14-15H2;;
InChIKeyHNMOXIAFBZAPMN-UHFFFAOYSA-N
XLogP7.72
TPSA296.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.25
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate
CID 160845218
[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate
CID 158392305
[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165027705
[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165013473
[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
CID 159862178
[[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate
CID 165013474
2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid
CID 139571142
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951
N-(4-aminophenyl)-4-fluoro-N-propylbenzenesulfonamide
CID 63233678
ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetate
CID 158071680
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
ethyl 2-[[1-[methyl-(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]-(4-methylphenyl)sulfonylamino]acetate;2-[[1-[methyl-(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]-(4-methylphenyl)sulfonylamino]acetic acid
CID 159679912

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate?
The IUPAC name of bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate (CID 158532091) is bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate.
What is the SMILES notation for bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate?
The canonical SMILES for bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate is CCCN(c1cnc(N(CCC)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1.O=C=O.O=C=O.O=COCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate?
The InChIKey is HNMOXIAFBZAPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4S2.C25H19F2N3O8S2.2CO2/c1-3-17-31(37(33,34)22-13-9-20(28)10-14-22)26-19-30-27(25-8-6-5-7-24(25)26)32(18-4-2)38(35,36)23-15-11-21(29)12-16-23;26-18-5-9-20(10-6-18)39(33,34)29(14-37-16-31)24-13-28-25(23-4-2-1-3-22(23)24)30(15-38-17-32)40(35,36)21-11-7-19(27)8-12-21;2*2-1-3/h5-16,19H,3-4,17-18H2,1-2H3;1-13,16-17H,14-15H2;;.
What are the key properties of bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate?
bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate has a molecular weight of 1239.25 g/mol, XLogP of 7.72, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate is sourced from PubChem (CID 158532091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).