N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide

C16H9ClF3N3O4S — CID 162590752

IUPACN-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1c(Cl)ccc2cccnc12
InChIInChI=1S/C16H9ClF3N3O4S/c17-11-5-3-9-2-1-7-21-14(9)15(11)22-28(26,27)13-6-4-10(16(18,19)20)8-12(13)23(24)25/h1-8,22H
InChIKeyBPCHIDQWRHAQJA-UHFFFAOYSA-N
MW431.78 g/mol
LogP4.62
Rot. Bonds4

About N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide

N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 162590752) has the molecular formula C16H9ClF3N3O4S and a molecular weight of 431.78 g/mol. Its IUPAC name is N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID162590752
Molecular FormulaC16H9ClF3N3O4S
Molecular Weight431.78 g/mol
Exact Mass431.00
IUPAC NameN-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1c(Cl)ccc2cccnc12
InChIInChI=1S/C16H9ClF3N3O4S/c17-11-5-3-9-2-1-7-21-14(9)15(11)22-28(26,27)13-6-4-10(16(18,19)20)8-12(13)23(24)25/h1-8,22H
InChIKeyBPCHIDQWRHAQJA-UHFFFAOYSA-N
XLogP4.62
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide 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

N-benzo[h]quinolin-10-yl-2,4-dinitrobenzenesulfonamide
CID 58174439
N-(2,6-dichlorophenyl)quinoline-8-sulfonamide
CID 5068800
N-methyl-7-nitroquinolin-8-amine
CID 131339088
1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 2799609
4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine
CID 134100715
(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 143175710
4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541780
2-chloro-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 2779612
2,2,2-tris[2-(quinolin-8-ylsulfamoyl)-5-(trifluoromethyl)phenyl]acetamide
CID 150376480
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide
CID 3847210
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
6-chloro-N-quinolin-8-yl-2-(trifluoromethyl)pyridine-3-sulfonamide
CID 171466436

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 162590752) is N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1c(Cl)ccc2cccnc12.
What is the InChIKey of N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BPCHIDQWRHAQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O4S/c17-11-5-3-9-2-1-7-21-14(9)15(11)22-28(26,27)13-6-4-10(16(18,19)20)8-12(13)23(24)25/h1-8,22H.
What are the key properties of N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 431.78 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162590752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).