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

C22H18ClN3O6S2 — CID 167306384

IUPACN-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C22H18ClN3O6S2/c1-12-9-18-19(25-22(28)21(27)24-18)11-20(12)34(31,32)26-14-5-8-16(17(23)10-14)13-3-6-15(7-4-13)33(2,29)30/h3-11,26H,1-2H3,(H,24,27)(H,25,28)
InChIKeyUBRZRXJDPCZWBU-UHFFFAOYSA-N
MW519.99 g/mol
LogP3.05
Rot. Bonds5

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

N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 167306384) has the molecular formula C22H18ClN3O6S2 and a molecular weight of 519.99 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID167306384
Molecular FormulaC22H18ClN3O6S2
Molecular Weight519.99 g/mol
Exact Mass519.03
IUPAC NameN-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C22H18ClN3O6S2/c1-12-9-18-19(25-22(28)21(27)24-18)11-20(12)34(31,32)26-14-5-8-16(17(23)10-14)13-3-6-15(7-4-13)33(2,29)30/h3-11,26H,1-2H3,(H,24,27)(H,25,28)
InChIKeyUBRZRXJDPCZWBU-UHFFFAOYSA-N
XLogP3.05
TPSA146.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.05
H-Bond Donors ≤ 53
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-fluoro-4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883710
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-(2H-benzotriazol-5-yl)-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883734
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-[2-(hydroxymethyl)phenyl]phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306637
N-[4-[3-(azetidin-1-yl)phenyl]-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503347
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-bromo-4-(1H-indol-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306435

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 167306384) is N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is UBRZRXJDPCZWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6S2/c1-12-9-18-19(25-22(28)21(27)24-18)11-20(12)34(31,32)26-14-5-8-16(17(23)10-14)13-3-6-15(7-4-13)33(2,29)30/h3-11,26H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 519.99 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 167306384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).