N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide

C21H16ClN5O4S — CID 3821477

IUPACN-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16ClN5O4S/c1-13-6-9-15(10-7-13)32(30,31)26-21-20(24-17-4-2-3-5-18(17)25-21)23-14-8-11-16(22)19(12-14)27(28)29/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyQIOODCBSHGKEBI-UHFFFAOYSA-N
MW469.91 g/mol
LogP5.04
Rot. Bonds6

About N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide

N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 3821477) has the molecular formula C21H16ClN5O4S and a molecular weight of 469.91 g/mol. Its IUPAC name is N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
PubChem CID3821477
Molecular FormulaC21H16ClN5O4S
Molecular Weight469.91 g/mol
Exact Mass469.06
IUPAC NameN-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16ClN5O4S/c1-13-6-9-15(10-7-13)32(30,31)26-21-20(24-17-4-2-3-5-18(17)25-21)23-14-8-11-16(22)19(12-14)27(28)29/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyQIOODCBSHGKEBI-UHFFFAOYSA-N
XLogP5.04
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.91
LogP ≤ 55.04
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]-2,5-dimethylbenzenesulfonamide
CID 3389592
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3699494
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
N-[4-[[3-(4-methylanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 1241528
N-[3-(4-chloro-3-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 57448451
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943
3-chloro-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1400465
4-chloro-N-[3-(naphthalen-2-ylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1050498
4-bromo-N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25047150
N-[3-(3-chloroanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2309498
N-[3-[4-(diethylsulfamoyl)anilino]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 2319111

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide (CID 3821477) is N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is QIOODCBSHGKEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O4S/c1-13-6-9-15(10-7-13)32(30,31)26-21-20(24-17-4-2-3-5-18(17)25-21)23-14-8-11-16(22)19(12-14)27(28)29/h2-12H,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide?
N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 469.91 g/mol, XLogP of 5.04, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3821477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).