N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide

C21H14ClF2N5O5S — CID 25027940

IUPACN-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC(F)F)ccc2Cl)c1
InChIInChI=1S/C21H14ClF2N5O5S/c22-15-9-8-13(34-21(23)24)11-18(15)27-19-20(26-17-7-2-1-6-16(17)25-19)28-35(32,33)14-5-3-4-12(10-14)29(30)31/h1-11,21H,(H,25,27)(H,26,28)
InChIKeyWBHWILYGRMSPLI-UHFFFAOYSA-N
MW521.89 g/mol
LogP5.34
Rot. Bonds8

About N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide

N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 25027940) has the molecular formula C21H14ClF2N5O5S and a molecular weight of 521.89 g/mol. Its IUPAC name is N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide
PubChem CID25027940
Molecular FormulaC21H14ClF2N5O5S
Molecular Weight521.89 g/mol
Exact Mass521.04
IUPAC NameN-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC(F)F)ccc2Cl)c1
InChIInChI=1S/C21H14ClF2N5O5S/c22-15-9-8-13(34-21(23)24)11-18(15)27-19-20(26-17-7-2-1-6-16(17)25-19)28-35(32,33)14-5-3-4-12(10-14)29(30)31/h1-11,21H,(H,25,27)(H,26,28)
InChIKeyWBHWILYGRMSPLI-UHFFFAOYSA-N
XLogP5.34
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.89
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide (CID 25027940) is N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC(F)F)ccc2Cl)c1.
What is the InChIKey of N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is WBHWILYGRMSPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O5S/c22-15-9-8-13(34-21(23)24)11-18(15)27-19-20(26-17-7-2-1-6-16(17)25-19)28-35(32,33)14-5-3-4-12(10-14)29(30)31/h1-11,21H,(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 521.89 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-5-(difluoromethoxy)anilino]quinoxalin-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 25027940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).