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

C20H14ClN5O5S — CID 57448691

IUPACN-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)ccc2Cl)c1
InChIInChI=1S/C20H14ClN5O5S/c21-15-9-8-13(27)11-18(15)24-19-20(23-17-7-2-1-6-16(17)22-19)25-32(30,31)14-5-3-4-12(10-14)26(28)29/h1-11,27H,(H,22,24)(H,23,25)
InChIKeyGYOHNAHELJEHOT-UHFFFAOYSA-N
MW471.88 g/mol
LogP4.44
Rot. Bonds6

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

N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 57448691) has the molecular formula C20H14ClN5O5S and a molecular weight of 471.88 g/mol. Its IUPAC name is N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
PubChem CID57448691
Molecular FormulaC20H14ClN5O5S
Molecular Weight471.88 g/mol
Exact Mass471.04
IUPAC NameN-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)ccc2Cl)c1
InChIInChI=1S/C20H14ClN5O5S/c21-15-9-8-13(27)11-18(15)24-19-20(23-17-7-2-1-6-16(17)22-19)25-32(30,31)14-5-3-4-12(10-14)26(28)29/h1-11,27H,(H,22,24)(H,23,25)
InChIKeyGYOHNAHELJEHOT-UHFFFAOYSA-N
XLogP4.44
TPSA147.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 54.44
H-Bond Donors ≤ 53
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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Related Compounds

N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
CID 3535144
3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 3333042
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
CID 57448635
4-chloro-N-[3-(3-hydroxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1024035
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3821477
N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide
CID 2309928
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide
CID 58274387
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanamide
CID 59249211
3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 57448633

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide (CID 57448691) is N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)ccc2Cl)c1.
What is the InChIKey of N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is GYOHNAHELJEHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O5S/c21-15-9-8-13(27)11-18(15)24-19-20(23-17-7-2-1-6-16(17)22-19)25-32(30,31)14-5-3-4-12(10-14)26(28)29/h1-11,27H,(H,22,24)(H,23,25).
What are the key properties of N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide?
N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 471.88 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-hydroxyanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 57448691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).