N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C21H24N4O5S — CID 55512367

IUPACN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCOc1ccccc1C(CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCCC1
InChIInChI=1S/C21H24N4O5S/c1-30-19-7-3-2-6-15(19)18(25-10-4-5-11-25)13-22-31(28,29)14-8-9-16-17(12-14)24-21(27)20(26)23-16/h2-3,6-9,12,18,22H,4-5,10-11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyRDKBDVNHUIPUQS-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.34
Rot. Bonds7

About N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 55512367) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID55512367
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCOc1ccccc1C(CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCCC1
InChIInChI=1S/C21H24N4O5S/c1-30-19-7-3-2-6-15(19)18(25-10-4-5-11-25)13-22-31(28,29)14-8-9-16-17(12-14)24-21(27)20(26)23-16/h2-3,6-9,12,18,22H,4-5,10-11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyRDKBDVNHUIPUQS-UHFFFAOYSA-N
XLogP1.34
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.34
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

4-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 47006062
3,4-diethoxy-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 52697516
3,4-diethoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 71685286
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 60529996
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 47006058
4-fluoro-N-[2-(2-methoxyphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 112504148
5-bromo-2-methoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 134017257
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 60529924
4-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55352591
3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 8701691
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylethenesulfonamide
CID 75619770
3,4-dimethoxy-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzenesulfonamide
CID 93157622

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 55512367) is N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is COc1ccccc1C(CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCCC1.
What is the InChIKey of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is RDKBDVNHUIPUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-30-19-7-3-2-6-15(19)18(25-10-4-5-11-25)13-22-31(28,29)14-8-9-16-17(12-14)24-21(27)20(26)23-16/h2-3,6-9,12,18,22H,4-5,10-11,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 444.51 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 55512367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).