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

C23H18ClN5O4S — CID 166464103

IUPACN-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1nc2ccc(-c3ccc(NS(=O)(=O)c4cc5[nH]c(=O)c(=O)[nH]c5cc4C)cc3Cl)cc2[nH]1
InChIInChI=1S/C23H18ClN5O4S/c1-11-7-18-20(28-23(31)22(30)27-18)10-21(11)34(32,33)29-14-4-5-15(16(24)9-14)13-3-6-17-19(8-13)26-12(2)25-17/h3-10,29H,1-2H3,(H,25,26)(H,27,30)(H,28,31)
InChIKeyQOIYMVPULDHCEF-UHFFFAOYSA-N
MW495.95 g/mol
LogP3.83
Rot. Bonds4

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

N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 166464103) has the molecular formula C23H18ClN5O4S and a molecular weight of 495.95 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID166464103
Molecular FormulaC23H18ClN5O4S
Molecular Weight495.95 g/mol
Exact Mass495.08
IUPAC NameN-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1nc2ccc(-c3ccc(NS(=O)(=O)c4cc5[nH]c(=O)c(=O)[nH]c5cc4C)cc3Cl)cc2[nH]1
InChIInChI=1S/C23H18ClN5O4S/c1-11-7-18-20(28-23(31)22(30)27-18)10-21(11)34(32,33)29-14-4-5-15(16(24)9-14)13-3-6-17-19(8-13)26-12(2)25-17/h3-10,29H,1-2H3,(H,25,26)(H,27,30)(H,28,31)
InChIKeyQOIYMVPULDHCEF-UHFFFAOYSA-N
XLogP3.83
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-(2-methylquinolin-6-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306517
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-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 166464103) is N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is Cc1nc2ccc(-c3ccc(NS(=O)(=O)c4cc5[nH]c(=O)c(=O)[nH]c5cc4C)cc3Cl)cc2[nH]1.
What is the InChIKey of N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is QOIYMVPULDHCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O4S/c1-11-7-18-20(28-23(31)22(30)27-18)10-21(11)34(32,33)29-14-4-5-15(16(24)9-14)13-3-6-17-19(8-13)26-12(2)25-17/h3-10,29H,1-2H3,(H,25,26)(H,27,30)(H,28,31).
What are the key properties of N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 495.95 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 166464103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).