N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide

C44H32Cl2FN7O7S3 — CID 91089535

IUPACN-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide
SMILESO=S1(=O)CCC(Oc2ccnc3ccc(-c4cnc(Cl)c(N(CS(=O)(=O)Nc5cc(-c6ccc7nccc(-c8cccnc8)c7c6)cnc5Cl)S(=O)(=O)c5ccc(F)cc5)c4)cc23)C1
InChIInChI=1S/C44H32Cl2FN7O7S3/c45-43-40(20-30(23-51-43)27-3-9-38-36(18-27)35(11-15-49-38)29-2-1-14-48-22-29)53-63(57,58)26-54(64(59,60)34-7-5-32(47)6-8-34)41-21-31(24-52-44(41)46)28-4-10-39-37(19-28)42(12-16-50-39)61-33-13-17-62(55,56)25-33/h1-12,14-16,18-24,33,53H,13,17,25-26H2
InChIKeyQGLOFBDEFTVFIO-UHFFFAOYSA-N
MW956.89 g/mol
LogP8.58
Rot. Bonds12

About N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide (PubChem CID 91089535) has the molecular formula C44H32Cl2FN7O7S3 and a molecular weight of 956.89 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide
PubChem CID91089535
Molecular FormulaC44H32Cl2FN7O7S3
Molecular Weight956.89 g/mol
Exact Mass955.09
IUPAC NameN-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide
SMILESO=S1(=O)CCC(Oc2ccnc3ccc(-c4cnc(Cl)c(N(CS(=O)(=O)Nc5cc(-c6ccc7nccc(-c8cccnc8)c7c6)cnc5Cl)S(=O)(=O)c5ccc(F)cc5)c4)cc23)C1
InChIInChI=1S/C44H32Cl2FN7O7S3/c45-43-40(20-30(23-51-43)27-3-9-38-36(18-27)35(11-15-49-38)29-2-1-14-48-22-29)53-63(57,58)26-54(64(59,60)34-7-5-32(47)6-8-34)41-21-31(24-52-44(41)46)28-4-10-39-37(19-28)42(12-16-50-39)61-33-13-17-62(55,56)25-33/h1-12,14-16,18-24,33,53H,13,17,25-26H2
InChIKeyQGLOFBDEFTVFIO-UHFFFAOYSA-N
XLogP8.58
TPSA191.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.89
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide (CID 91089535) is N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide is O=S1(=O)CCC(Oc2ccnc3ccc(-c4cnc(Cl)c(N(CS(=O)(=O)Nc5cc(-c6ccc7nccc(-c8cccnc8)c7c6)cnc5Cl)S(=O)(=O)c5ccc(F)cc5)c4)cc23)C1.
What is the InChIKey of N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide?
The InChIKey is QGLOFBDEFTVFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32Cl2FN7O7S3/c45-43-40(20-30(23-51-43)27-3-9-38-36(18-27)35(11-15-49-38)29-2-1-14-48-22-29)53-63(57,58)26-54(64(59,60)34-7-5-32(47)6-8-34)41-21-31(24-52-44(41)46)28-4-10-39-37(19-28)42(12-16-50-39)61-33-13-17-62(55,56)25-33/h1-12,14-16,18-24,33,53H,13,17,25-26H2.
What are the key properties of N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide has a molecular weight of 956.89 g/mol, XLogP of 8.58, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 91089535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).