2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile

C24H21N5O4S2 — CID 140560692

IUPAC2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccc(-c4c(C#N)c(N)[nH]c(=S)c4C#N)cc3)C2)cc1
InChIInChI=1S/C24H21N5O4S2/c1-14-2-8-17(9-3-14)35(31,32)29-12-20(30)21(13-29)33-16-6-4-15(5-7-16)22-18(10-25)23(27)28-24(34)19(22)11-26/h2-9,20-21,30H,12-13H2,1H3,(H3,27,28,34)/t20-,21-/m1/s1
InChIKeyYVSAOPJCNJIIBQ-NHCUHLMSSA-N
MW507.60 g/mol
LogP2.86
Rot. Bonds5

About 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile (PubChem CID 140560692) has the molecular formula C24H21N5O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
PubChem CID140560692
Molecular FormulaC24H21N5O4S2
Molecular Weight507.60 g/mol
Exact Mass507.10
IUPAC Name2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccc(-c4c(C#N)c(N)[nH]c(=S)c4C#N)cc3)C2)cc1
InChIInChI=1S/C24H21N5O4S2/c1-14-2-8-17(9-3-14)35(31,32)29-12-20(30)21(13-29)33-16-6-4-15(5-7-16)22-18(10-25)23(27)28-24(34)19(22)11-26/h2-9,20-21,30H,12-13H2,1H3,(H3,27,28,34)/t20-,21-/m1/s1
InChIKeyYVSAOPJCNJIIBQ-NHCUHLMSSA-N
XLogP2.86
TPSA156.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde
CID 131740001
2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
CID 69002370
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 4161738
6-amino-4-[4-[(1S,2S)-2-hydroxycyclohexyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 58115944
6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 58115904
2-amino-6-benzylsulfanyl-4-[4-[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
CID 143847308
4-(2-amino-3,5-dicyano-6-sulfanylidene-1H-pyridin-4-yl)benzamide
CID 58739713
(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol
CID 154866673
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate
CID 169394787
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile (CID 140560692) is 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile is Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccc(-c4c(C#N)c(N)[nH]c(=S)c4C#N)cc3)C2)cc1.
What is the InChIKey of 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is YVSAOPJCNJIIBQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H21N5O4S2/c1-14-2-8-17(9-3-14)35(31,32)29-12-20(30)21(13-29)33-16-6-4-15(5-7-16)22-18(10-25)23(27)28-24(34)19(22)11-26/h2-9,20-21,30H,12-13H2,1H3,(H3,27,28,34)/t20-,21-/m1/s1.
What are the key properties of 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 507.60 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 140560692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).