3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C24H26N5O3S+ — CID 10555769

IUPAC3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cc[n+](C)cc4)cc3)C2=O)c1
InChIInChI=1S/C24H26N5O3S/c1-28-12-9-19(10-13-28)18-5-7-21(8-6-18)33(31,32)27-22-11-14-29(24(22)30)16-17-3-2-4-20(15-17)23(25)26/h2-10,12-13,15,22,27H,11,14,16H2,1H3,(H3,25,26)/q+1/t22-/m0/s1
InChIKeyIRSGJYQJVWYIOI-QFIPXVFZSA-N
MW464.57 g/mol
LogP1.54
Rot. Bonds7

About 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10555769) has the molecular formula C24H26N5O3S+ and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10555769
Molecular FormulaC24H26N5O3S+
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cc[n+](C)cc4)cc3)C2=O)c1
InChIInChI=1S/C24H26N5O3S/c1-28-12-9-19(10-13-28)18-5-7-21(8-6-18)33(31,32)27-22-11-14-29(24(22)30)16-17-3-2-4-20(15-17)23(25)26/h2-10,12-13,15,22,27H,11,14,16H2,1H3,(H3,25,26)/q+1/t22-/m0/s1
InChIKeyIRSGJYQJVWYIOI-QFIPXVFZSA-N
XLogP1.54
TPSA120.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10555769) is 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cc[n+](C)cc4)cc3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is IRSGJYQJVWYIOI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N5O3S/c1-28-12-9-19(10-13-28)18-5-7-21(8-6-18)33(31,32)27-22-11-14-29(24(22)30)16-17-3-2-4-20(15-17)23(25)26/h2-10,12-13,15,22,27H,11,14,16H2,1H3,(H3,25,26)/q+1/t22-/m0/s1.
What are the key properties of 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 464.57 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10555769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).