(2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine

C23H29NO4S2 — CID 102115233

IUPAC(2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)[C@@H]2C=CN(S(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)C2)cc1
InChIInChI=1S/C23H29NO4S2/c1-17(2)15-20-16-23(29(25,26)21-9-5-18(3)6-10-21)13-14-24(20)30(27,28)22-11-7-19(4)8-12-22/h5-14,17,20,23H,15-16H2,1-4H3/t20-,23-/m1/s1
InChIKeyZLCCPJPGUUWPGD-NFBKMPQASA-N
MW447.62 g/mol
LogP4.47
Rot. Bonds6

About (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine

(2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine (PubChem CID 102115233) has the molecular formula C23H29NO4S2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine
PubChem CID102115233
Molecular FormulaC23H29NO4S2
Molecular Weight447.62 g/mol
Exact Mass447.15
IUPAC Name(2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine
SMILESCc1ccc(S(=O)(=O)[C@@H]2C=CN(S(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)C2)cc1
InChIInChI=1S/C23H29NO4S2/c1-17(2)15-20-16-23(29(25,26)21-9-5-18(3)6-10-21)13-14-24(20)30(27,28)22-11-7-19(4)8-12-22/h5-14,17,20,23H,15-16H2,1-4H3/t20-,23-/m1/s1
InChIKeyZLCCPJPGUUWPGD-NFBKMPQASA-N
XLogP4.47
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine
CID 100926221
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(4S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 10685425
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
CID 134833469
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine?
The IUPAC name of (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine (CID 102115233) is (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine.
What is the SMILES notation for (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine?
The canonical SMILES for (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine is Cc1ccc(S(=O)(=O)[C@@H]2C=CN(S(=O)(=O)c3ccc(C)cc3)[C@H](CC(C)C)C2)cc1.
What is the InChIKey of (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine?
The InChIKey is ZLCCPJPGUUWPGD-NFBKMPQASA-N. The full InChI is InChI=1S/C23H29NO4S2/c1-17(2)15-20-16-23(29(25,26)21-9-5-18(3)6-10-21)13-14-24(20)30(27,28)22-11-7-19(4)8-12-22/h5-14,17,20,23H,15-16H2,1-4H3/t20-,23-/m1/s1.
What are the key properties of (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine?
(2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine has a molecular weight of 447.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 102115233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).