4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane

C28H34N2O4S2 — CID 164682665

IUPAC4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccc(C(C)(C)C)cc3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C28H34N2O4S2/c1-21-6-14-25(15-7-21)35(31,32)29-19-18-27(23-10-12-24(13-11-23)28(3,4)5)30(20-29)36(33,34)26-16-8-22(2)9-17-26/h6-17,27H,18-20H2,1-5H3
InChIKeyBBNGYLNFCUVHOX-UHFFFAOYSA-N
MW526.72 g/mol
LogP5.39
Rot. Bonds5

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

4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane (PubChem CID 164682665) has the molecular formula C28H34N2O4S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
PubChem CID164682665
Molecular FormulaC28H34N2O4S2
Molecular Weight526.72 g/mol
Exact Mass526.20
IUPAC Name4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccc(C(C)(C)C)cc3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C28H34N2O4S2/c1-21-6-14-25(15-7-21)35(31,32)29-19-18-27(23-10-12-24(13-11-23)28(3,4)5)30(20-29)36(33,34)26-16-8-22(2)9-17-26/h6-17,27H,18-20H2,1-5H3
InChIKeyBBNGYLNFCUVHOX-UHFFFAOYSA-N
XLogP5.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
5-(bromomethyl)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 91970631
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 95601230
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane?
The IUPAC name of 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane (CID 164682665) is 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane?
The canonical SMILES for 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane is Cc1ccc(S(=O)(=O)N2CCC(c3ccc(C(C)(C)C)cc3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane?
The InChIKey is BBNGYLNFCUVHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S2/c1-21-6-14-25(15-7-21)35(31,32)29-19-18-27(23-10-12-24(13-11-23)28(3,4)5)30(20-29)36(33,34)26-16-8-22(2)9-17-26/h6-17,27H,18-20H2,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane?
4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane has a molecular weight of 526.72 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane is sourced from PubChem (CID 164682665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).