3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C21H20ClN5O3S2 — CID 19351003

IUPAC3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC(NS(=O)(=O)c3cc(Cl)c(-c4cccnc4)s3)C2=O)c1
InChIInChI=1S/C21H20ClN5O3S2/c22-16-10-18(31-19(16)15-5-2-7-25-11-15)32(29,30)26-17-6-8-27(21(17)28)12-13-3-1-4-14(9-13)20(23)24/h1-5,7,9-11,17,26H,6,8,12H2,(H3,23,24)
InChIKeyKSSXSNIAHOCPMI-UHFFFAOYSA-N
MW490.01 g/mol
LogP2.83
Rot. Bonds7

About 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 19351003) has the molecular formula C21H20ClN5O3S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID19351003
Molecular FormulaC21H20ClN5O3S2
Molecular Weight490.01 g/mol
Exact Mass489.07
IUPAC Name3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCC(NS(=O)(=O)c3cc(Cl)c(-c4cccnc4)s3)C2=O)c1
InChIInChI=1S/C21H20ClN5O3S2/c22-16-10-18(31-19(16)15-5-2-7-25-11-15)32(29,30)26-17-6-8-27(21(17)28)12-13-3-1-4-14(9-13)20(23)24/h1-5,7,9-11,17,26H,6,8,12H2,(H3,23,24)
InChIKeyKSSXSNIAHOCPMI-UHFFFAOYSA-N
XLogP2.83
TPSA129.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 52.83
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-[[(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-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 158823293
3-[[(3S)-3-[[5-(2-methoxypyrimidin-4-yl)thiophen-2-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10767268
2-[[2-oxo-3-[(5-pyridin-3-ylthiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 67644411
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
4-amino-3-[[(3S)-2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 22883597
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
3-[[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 15871024

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 19351003) is 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CCC(NS(=O)(=O)c3cc(Cl)c(-c4cccnc4)s3)C2=O)c1.
What is the InChIKey of 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is KSSXSNIAHOCPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S2/c22-16-10-18(31-19(16)15-5-2-7-25-11-15)32(29,30)26-17-6-8-27(21(17)28)12-13-3-1-4-14(9-13)20(23)24/h1-5,7,9-11,17,26H,6,8,12H2,(H3,23,24).
What are the key properties of 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 490.01 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chloro-5-pyridin-3-ylthiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 19351003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).