2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide

C21H21N5O3S2 — CID 67644411

IUPAC2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCC(NS(=O)(=O)c2ccc(-c3cccnc3)s2)C1=O
InChIInChI=1S/C21H21N5O3S2/c22-20(23)16-6-2-1-4-15(16)13-26-11-9-17(21(26)27)25-31(28,29)19-8-7-18(30-19)14-5-3-10-24-12-14/h1-8,10,12,17,25H,9,11,13H2,(H3,22,23)
InChIKeySVDNZLMGMWPYBY-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.17
Rot. Bonds7

About 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide

2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 67644411) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID67644411
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCC(NS(=O)(=O)c2ccc(-c3cccnc3)s2)C1=O
InChIInChI=1S/C21H21N5O3S2/c22-20(23)16-6-2-1-4-15(16)13-26-11-9-17(21(26)27)25-31(28,29)19-8-7-18(30-19)14-5-3-10-24-12-14/h1-8,10,12,17,25H,9,11,13H2,(H3,22,23)
InChIKeySVDNZLMGMWPYBY-UHFFFAOYSA-N
XLogP2.17
TPSA129.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10527751
3-[[(3S)-2-oxo-3-[(5-pyridin-4-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883537
3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 19351003
4-amino-3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 22883597
3-[[(3S)-3-[[5-(2-methoxypyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10767268
3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 158823293
2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
CID 142637369
3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 22883584
[4-carbamimidoyl-2-[[(3S)-3-[(4-chlorothieno[3,2-c]pyridin-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 22883610
3-[[(3S)-3-[(2-ethenylphenyl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 174379603
3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10599734
5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
CID 20581191

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 67644411) is 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CN1CCC(NS(=O)(=O)c2ccc(-c3cccnc3)s2)C1=O.
What is the InChIKey of 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is SVDNZLMGMWPYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c22-20(23)16-6-2-1-4-15(16)13-26-11-9-17(21(26)27)25-31(28,29)19-8-7-18(30-19)14-5-3-10-24-12-14/h1-8,10,12,17,25H,9,11,13H2,(H3,22,23).
What are the key properties of 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 455.57 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 67644411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).