N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C19H14ClN3O4S2 — CID 166464278

IUPACN-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccsc2)c(Cl)c1
InChIInChI=1S/C19H14ClN3O4S2/c1-10-6-15-16(22-19(25)18(24)21-15)8-17(10)29(26,27)23-12-2-3-13(14(20)7-12)11-4-5-28-9-11/h2-9,23H,1H3,(H,21,24)(H,22,25)
InChIKeyKNZXFQJWAWFJMW-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.71
Rot. Bonds4

About N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 166464278) has the molecular formula C19H14ClN3O4S2 and a molecular weight of 447.93 g/mol. Its IUPAC name is N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID166464278
Molecular FormulaC19H14ClN3O4S2
Molecular Weight447.93 g/mol
Exact Mass447.01
IUPAC NameN-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccsc2)c(Cl)c1
InChIInChI=1S/C19H14ClN3O4S2/c1-10-6-15-16(22-19(25)18(24)21-15)8-17(10)29(26,27)23-12-2-3-13(14(20)7-12)11-4-5-28-9-11/h2-9,23H,1H3,(H,21,24)(H,22,25)
InChIKeyKNZXFQJWAWFJMW-UHFFFAOYSA-N
XLogP3.71
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306384
N-[4-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883734
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-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 166464103
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-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
ethyl 2-[2-chloro-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]phenyl]benzoate
CID 166464263
N-[3-chloro-4-(3-chlorophenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503328
N-[3-chloro-4-(3-chlorophenyl)phenyl]-2,3-dioxo-7-propan-2-yl-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503377

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 166464278) is N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccsc2)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is KNZXFQJWAWFJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S2/c1-10-6-15-16(22-19(25)18(24)21-15)8-17(10)29(26,27)23-12-2-3-13(14(20)7-12)11-4-5-28-9-11/h2-9,23H,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 447.93 g/mol, XLogP of 3.71, 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-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 166464278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).