2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile

C28H22N4O2S2 — CID 58739487

IUPAC2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)Cc2cccc(CSc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)c2)cc1
InChIInChI=1S/C28H22N4O2S2/c1-19-10-12-23(13-11-19)36(33,34)18-21-7-5-6-20(14-21)17-35-28-25(16-30)26(22-8-3-2-4-9-22)24(15-29)27(31)32-28/h2-14H,17-18H2,1H3,(H2,31,32)
InChIKeyRLOXCMUQPMMBFH-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.65
Rot. Bonds7

About 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile

2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile (PubChem CID 58739487) has the molecular formula C28H22N4O2S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
PubChem CID58739487
Molecular FormulaC28H22N4O2S2
Molecular Weight510.64 g/mol
Exact Mass510.12
IUPAC Name2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)Cc2cccc(CSc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)c2)cc1
InChIInChI=1S/C28H22N4O2S2/c1-19-10-12-23(13-11-19)36(33,34)18-21-7-5-6-20(14-21)17-35-28-25(16-30)26(22-8-3-2-4-9-22)24(15-29)27(31)32-28/h2-14H,17-18H2,1H3,(H2,31,32)
InChIKeyRLOXCMUQPMMBFH-UHFFFAOYSA-N
XLogP5.65
TPSA120.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile (CID 58739487) is 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile is Cc1ccc(S(=O)(=O)Cc2cccc(CSc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)c2)cc1.
What is the InChIKey of 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile?
The InChIKey is RLOXCMUQPMMBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S2/c1-19-10-12-23(13-11-19)36(33,34)18-21-7-5-6-20(14-21)17-35-28-25(16-30)26(22-8-3-2-4-9-22)24(15-29)27(31)32-28/h2-14H,17-18H2,1H3,(H2,31,32).
What are the key properties of 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile?
2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile has a molecular weight of 510.64 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).