1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane

C24H26N2O4S2 — CID 164682661

IUPAC1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H26N2O4S2/c1-19-8-12-22(13-9-19)31(27,28)25-17-16-24(21-6-4-3-5-7-21)26(18-25)32(29,30)23-14-10-20(2)11-15-23/h3-15,24H,16-18H2,1-2H3
InChIKeyJETRBSDDXKBQTR-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.09
Rot. Bonds5

About 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane

1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane (PubChem CID 164682661) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane.

Molecular Properties

Compound Name1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
PubChem CID164682661
Molecular FormulaC24H26N2O4S2
Molecular Weight470.62 g/mol
Exact Mass470.13
IUPAC Name1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H26N2O4S2/c1-19-8-12-22(13-9-19)31(27,28)25-17-16-24(21-6-4-3-5-7-21)26(18-25)32(29,30)23-14-10-20(2)11-15-23/h3-15,24H,16-18H2,1-2H3
InChIKeyJETRBSDDXKBQTR-UHFFFAOYSA-N
XLogP4.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
CID 164682665
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469231
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114

Frequently Asked Questions

What is the IUPAC name of 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane?
The IUPAC name of 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane (CID 164682661) is 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane.
What is the SMILES notation for 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane?
The canonical SMILES for 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane is Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane?
The InChIKey is JETRBSDDXKBQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c1-19-8-12-22(13-9-19)31(27,28)25-17-16-24(21-6-4-3-5-7-21)26(18-25)32(29,30)23-14-10-20(2)11-15-23/h3-15,24H,16-18H2,1-2H3.
What are the key properties of 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane?
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane has a molecular weight of 470.62 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane is sourced from PubChem (CID 164682661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).