[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium

C18H20N3O4S+ — CID 6960635

IUPAC[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
SMILESCc1cccc(N2C(=O)C[C@@H]([NH2+]Cc3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIInChI=1S/C18H19N3O4S/c1-12-3-2-4-14(9-12)21-17(22)10-16(18(21)23)20-11-13-5-7-15(8-6-13)26(19,24)25/h2-9,16,20H,10-11H2,1H3,(H2,19,24,25)/p+1/t16-/m1/s1
InChIKeyCWAMIQSVYGHVKJ-MRXNPFEDSA-O
MW374.44 g/mol
LogP0.04
Rot. Bonds5

About [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium

[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium (PubChem CID 6960635) has the molecular formula C18H20N3O4S+ and a molecular weight of 374.44 g/mol. Its IUPAC name is [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
PubChem CID6960635
Molecular FormulaC18H20N3O4S+
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
SMILESCc1cccc(N2C(=O)C[C@@H]([NH2+]Cc3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIInChI=1S/C18H19N3O4S/c1-12-3-2-4-14(9-12)21-17(22)10-16(18(21)23)20-11-13-5-7-15(8-6-13)26(19,24)25/h2-9,16,20H,10-11H2,1H3,(H2,19,24,25)/p+1/t16-/m1/s1
InChIKeyCWAMIQSVYGHVKJ-MRXNPFEDSA-O
XLogP0.04
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968725
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968722
tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7745942
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669
[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 7308135
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4187193
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-(pyridin-4-ylmethyl)azanium
CID 3302744
4-[[[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
CID 1118623
(3-chlorophenyl)methyl-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4746469
[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium
CID 2243481
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176
[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 6937604

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium?
The IUPAC name of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium (CID 6960635) is [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium.
What is the SMILES notation for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium?
The canonical SMILES for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium is Cc1cccc(N2C(=O)C[C@@H]([NH2+]Cc3ccc(S(N)(=O)=O)cc3)C2=O)c1.
What is the InChIKey of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium?
The InChIKey is CWAMIQSVYGHVKJ-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H19N3O4S/c1-12-3-2-4-14(9-12)21-17(22)10-16(18(21)23)20-11-13-5-7-15(8-6-13)26(19,24)25/h2-9,16,20H,10-11H2,1H3,(H2,19,24,25)/p+1/t16-/m1/s1.
What are the key properties of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium?
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium has a molecular weight of 374.44 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium is sourced from PubChem (CID 6960635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).