N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C25H19ClN4O4S — CID 167306517

IUPACN-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1ccc2cc(-c3ccc(NS(=O)(=O)c4cc5[nH]c(=O)c(=O)[nH]c5cc4C)cc3Cl)ccc2n1
InChIInChI=1S/C25H19ClN4O4S/c1-13-9-21-22(29-25(32)24(31)28-21)12-23(13)35(33,34)30-17-6-7-18(19(26)11-17)15-5-8-20-16(10-15)4-3-14(2)27-20/h3-12,30H,1-2H3,(H,28,31)(H,29,32)
InChIKeyTUXBINXOADWUMO-UHFFFAOYSA-N
MW506.97 g/mol
LogP4.50
Rot. Bonds4

About N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 167306517) has the molecular formula C25H19ClN4O4S and a molecular weight of 506.97 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID167306517
Molecular FormulaC25H19ClN4O4S
Molecular Weight506.97 g/mol
Exact Mass506.08
IUPAC NameN-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1ccc2cc(-c3ccc(NS(=O)(=O)c4cc5[nH]c(=O)c(=O)[nH]c5cc4C)cc3Cl)ccc2n1
InChIInChI=1S/C25H19ClN4O4S/c1-13-9-21-22(29-25(32)24(31)28-21)12-23(13)35(33,34)30-17-6-7-18(19(26)11-17)15-5-8-20-16(10-15)4-3-14(2)27-20/h3-12,30H,1-2H3,(H,28,31)(H,29,32)
InChIKeyTUXBINXOADWUMO-UHFFFAOYSA-N
XLogP4.50
TPSA124.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide with MolForge

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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-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883734
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-bromo-4-(1H-indol-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306435
N-[3-chloro-4-(2-fluoro-4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883710
N-[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306637
7-methyl-N-(4-methylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914020
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
ethyl 2-[2-chloro-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]phenyl]benzoate
CID 166464263

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 167306517) is N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is Cc1ccc2cc(-c3ccc(NS(=O)(=O)c4cc5[nH]c(=O)c(=O)[nH]c5cc4C)cc3Cl)ccc2n1.
What is the InChIKey of N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is TUXBINXOADWUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O4S/c1-13-9-21-22(29-25(32)24(31)28-21)12-23(13)35(33,34)30-17-6-7-18(19(26)11-17)15-5-8-20-16(10-15)4-3-14(2)27-20/h3-12,30H,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 506.97 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 167306517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).