N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide

C22H18ClN5O4S — CID 3389592

IUPACN-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18ClN5O4S/c1-13-7-8-14(2)20(11-13)33(31,32)27-22-21(25-17-5-3-4-6-18(17)26-22)24-15-9-10-16(23)19(12-15)28(29)30/h3-12H,1-2H3,(H,24,25)(H,26,27)
InChIKeyOQKVYZLLZDOIGS-UHFFFAOYSA-N
MW483.94 g/mol
LogP5.35
Rot. Bonds6

About N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide

N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 3389592) has the molecular formula C22H18ClN5O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID3389592
Molecular FormulaC22H18ClN5O4S
Molecular Weight483.94 g/mol
Exact Mass483.08
IUPAC NameN-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18ClN5O4S/c1-13-7-8-14(2)20(11-13)33(31,32)27-22-21(25-17-5-3-4-6-18(17)26-22)24-15-9-10-16(23)19(12-15)28(29)30/h3-12H,1-2H3,(H,24,25)(H,26,27)
InChIKeyOQKVYZLLZDOIGS-UHFFFAOYSA-N
XLogP5.35
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.94
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3821477
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 1400516
5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 7940729
N-(4-chloro-3-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22775100
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1398272
N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3699494
N-[3-(3-fluoro-4-methylanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1399157
4-chloro-N-[3-(2,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25040610
4-chloro-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 60533121

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide (CID 3389592) is N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is OQKVYZLLZDOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S/c1-13-7-8-14(2)20(11-13)33(31,32)27-22-21(25-17-5-3-4-6-18(17)26-22)24-15-9-10-16(23)19(12-15)28(29)30/h3-12H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide?
N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 483.94 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 3389592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).