N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C16H14ClN3O4S2 — CID 31078383

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCCSc3ccc(Cl)cc3)cc2[nH]c1=O
InChIInChI=1S/C16H14ClN3O4S2/c17-10-1-3-11(4-2-10)25-8-7-18-26(23,24)12-5-6-13-14(9-12)20-16(22)15(21)19-13/h1-6,9,18H,7-8H2,(H,19,21)(H,20,22)
InChIKeyPLGVCQDLNMDPTQ-UHFFFAOYSA-N
MW411.89 g/mol
LogP1.94
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 31078383) has the molecular formula C16H14ClN3O4S2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID31078383
Molecular FormulaC16H14ClN3O4S2
Molecular Weight411.89 g/mol
Exact Mass411.01
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCCSc3ccc(Cl)cc3)cc2[nH]c1=O
InChIInChI=1S/C16H14ClN3O4S2/c17-10-1-3-11(4-2-10)25-8-7-18-26(23,24)12-5-6-13-14(9-12)20-16(22)15(21)19-13/h1-6,9,18H,7-8H2,(H,19,21)(H,20,22)
InChIKeyPLGVCQDLNMDPTQ-UHFFFAOYSA-N
XLogP1.94
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-sulfonamide
CID 28533546
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384
4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
CID 10339700
methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
CID 31765421
2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]acetic acid
CID 2064173
2,3-dioxo-N-(4-phenylbutyl)-1,4-dihydroquinoxaline-6-sulfonamide
CID 24622217
N-[2-(4-chlorophenyl)sulfanylethyl]-2,6-difluorobenzenesulfonamide
CID 8801394
4-chloro-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]benzenesulfonamide
CID 70120495
N-[2-(1H-indol-3-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25039281
N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
CID 141168989
N-(1-methoxypropan-2-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25045600
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
CID 11744556

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 31078383) is N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)NCCSc3ccc(Cl)cc3)cc2[nH]c1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is PLGVCQDLNMDPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S2/c17-10-1-3-11(4-2-10)25-8-7-18-26(23,24)12-5-6-13-14(9-12)20-16(22)15(21)19-13/h1-6,9,18H,7-8H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 411.89 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 31078383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).