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

C23H23N5O4S — CID 10576138

IUPAC3-[[(3S)-3-[[4-(1-oxidopyridin-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+]([O-])cc4)cc3)C2=O)c1
InChIInChI=1S/C23H23N5O4S/c24-22(25)19-3-1-2-16(14-19)15-27-11-10-21(23(27)29)26-33(31,32)20-6-4-17(5-7-20)18-8-12-28(30)13-9-18/h1-9,12-14,21,26H,10-11,15H2,(H3,24,25)/t21-/m0/s1
InChIKeySZEXFVUBNSFXHR-NRFANRHFSA-N
MW465.54 g/mol
LogP1.35
Rot. Bonds7

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

3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10576138) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10576138
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name3-[[(3S)-3-[[4-(1-oxidopyridin-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+]([O-])cc4)cc3)C2=O)c1
InChIInChI=1S/C23H23N5O4S/c24-22(25)19-3-1-2-16(14-19)15-27-11-10-21(23(27)29)26-33(31,32)20-6-4-17(5-7-20)18-8-12-28(30)13-9-18/h1-9,12-14,21,26H,10-11,15H2,(H3,24,25)/t21-/m0/s1
InChIKeySZEXFVUBNSFXHR-NRFANRHFSA-N
XLogP1.35
TPSA143.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulfonamidopyrrolidinone 3j
CID 10503954
Sulfonamidopyrrolidinone 3k
CID 10527751
4-fluoro-3-[((3S)-2-oxo-3-{[(5-pyridin-3-ylthien-2-yl)sulfonyl]amino}pyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 10552445
Sulfonamidopyrrolidinone 3e
CID 10671210
Sulfonamidopyrrolidinone 3f
CID 10765919
Sulfonamidopyrrolidinone 3l
CID 10837478
4-(4-{[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl}phenyl)-1-methylpyridin-1-ium
CID 10555769
Sulfonamidopyrrolidinone 3d
CID 10742143
3-Amidinophenylalanine deriv., 55
CID 11699903
3-[(S)-3-(1-Amino-isoquinoline-6-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine
CID 22883539
3-[(S)-2-Oxo-3-(quinoline-6-sulfonylamino)-pyrrolidin-1-ylmethyl]-benzamidine
CID 44325940
US8569313, Inhibitor 10
CID 44569889

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10576138) is 3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-[[4-(1-oxidopyridin-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+]([O-])cc4)cc3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is SZEXFVUBNSFXHR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O4S/c24-22(25)19-3-1-2-16(14-19)15-27-11-10-21(23(27)29)26-33(31,32)20-6-4-17(5-7-20)18-8-12-28(30)13-9-18/h1-9,12-14,21,26H,10-11,15H2,(H3,24,25)/t21-/m0/s1.
What are the key properties of 3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 465.54 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10576138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).