N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C21H15ClN6O4S — CID 176883734

IUPACN-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccc3n[nH]nc3c2)c(Cl)c1
InChIInChI=1S/C21H15ClN6O4S/c1-10-6-16-17(24-21(30)20(29)23-16)9-19(10)33(31,32)27-12-3-4-13(14(22)8-12)11-2-5-15-18(7-11)26-28-25-15/h2-9,27H,1H3,(H,23,29)(H,24,30)(H,25,26,28)
InChIKeyLKEBTWQDQMLAMM-UHFFFAOYSA-N
MW482.91 g/mol
LogP2.92
Rot. Bonds4

About N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 176883734) has the molecular formula C21H15ClN6O4S and a molecular weight of 482.91 g/mol. Its IUPAC name is N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID176883734
Molecular FormulaC21H15ClN6O4S
Molecular Weight482.91 g/mol
Exact Mass482.06
IUPAC NameN-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccc3n[nH]nc3c2)c(Cl)c1
InChIInChI=1S/C21H15ClN6O4S/c1-10-6-16-17(24-21(30)20(29)23-16)9-19(10)33(31,32)27-12-3-4-13(14(22)8-12)11-2-5-15-18(7-11)26-28-25-15/h2-9,27H,1H3,(H,23,29)(H,24,30)(H,25,26,28)
InChIKeyLKEBTWQDQMLAMM-UHFFFAOYSA-N
XLogP2.92
TPSA153.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 166464103
N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306517
N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306384
N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 166464278
N-[4-(2-chlorophenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503383
N-[4-[3-(azetidin-1-yl)phenyl]-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503347
N-[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306637
N-[3-chloro-4-(2-fluoro-4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883710
7-methyl-N-(4-methylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914020
ethyl 2-[2-chloro-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]phenyl]benzoate
CID 166464263
N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide
CID 174257714
N-[3-chloro-4-(3-chlorophenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503328

Frequently Asked Questions

What is the IUPAC name of N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 176883734) is N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccc3n[nH]nc3c2)c(Cl)c1.
What is the InChIKey of N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is LKEBTWQDQMLAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O4S/c1-10-6-16-17(24-21(30)20(29)23-16)9-19(10)33(31,32)27-12-3-4-13(14(22)8-12)11-2-5-15-18(7-11)26-28-25-15/h2-9,27H,1H3,(H,23,29)(H,24,30)(H,25,26,28).
What are the key properties of N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 482.91 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 176883734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).