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

C21H21N5O3S2 — CID 10527751

IUPAC3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIInChI=1S/C21H21N5O3S2/c22-20(23)15-4-1-3-14(11-15)13-26-10-8-17(21(26)27)25-31(28,29)19-7-6-18(30-19)16-5-2-9-24-12-16/h1-7,9,11-12,17,25H,8,10,13H2,(H3,22,23)/t17-/m0/s1
InChIKeyREXYZGPCWMZGJE-KRWDZBQOSA-N
MW455.57 g/mol
LogP2.17
Rot. Bonds7

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

3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10527751) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10527751
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIInChI=1S/C21H21N5O3S2/c22-20(23)15-4-1-3-14(11-15)13-26-10-8-17(21(26)27)25-31(28,29)19-7-6-18(30-19)16-5-2-9-24-12-16/h1-7,9,11-12,17,25H,8,10,13H2,(H3,22,23)/t17-/m0/s1
InChIKeyREXYZGPCWMZGJE-KRWDZBQOSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 67644411
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
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
3-[[(3S)-3-[[4-(1-methylimidazol-2-yl)phenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10599734
3-[[(3S)-3-[(2-ethenylphenyl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 174379603
3-[[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
CID 139831102
3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 15871024
3-[[(3S)-2-oxo-3-[(4-phenoxyphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67365693
3-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10766061

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10527751) is 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is REXYZGPCWMZGJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c22-20(23)15-4-1-3-14(11-15)13-26-10-8-17(21(26)27)25-31(28,29)19-7-6-18(30-19)16-5-2-9-24-12-16/h1-7,9,11-12,17,25H,8,10,13H2,(H3,22,23)/t17-/m0/s1.
What are the key properties of 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-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 3-[[(3S)-2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10527751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).