1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane

C25H29N3O4S2 — CID 155931567

IUPAC1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane
SMILESCc1ccc(S(=O)(=O)N2CN([C@H](C)c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C25H29N3O4S2/c1-20-9-13-24(14-10-20)33(29,30)27-17-26(22(3)23-7-5-4-6-8-23)18-28(19-27)34(31,32)25-15-11-21(2)12-16-25/h4-16,22H,17-19H2,1-3H3/t22-/m1/s1
InChIKeyRNHWIIWLVHNGAG-JOCHJYFZSA-N
MW499.66 g/mol
LogP3.93
Rot. Bonds6

About 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane

1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane (PubChem CID 155931567) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane.

Molecular Properties

Compound Name1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane
PubChem CID155931567
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane
SMILESCc1ccc(S(=O)(=O)N2CN([C@H](C)c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C25H29N3O4S2/c1-20-9-13-24(14-10-20)33(29,30)27-17-26(22(3)23-7-5-4-6-8-23)18-28(19-27)34(31,32)25-15-11-21(2)12-16-25/h4-16,22H,17-19H2,1-3H3/t22-/m1/s1
InChIKeyRNHWIIWLVHNGAG-JOCHJYFZSA-N
XLogP3.93
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 51966767
1-(4-methylphenyl)sulfonyl-4-(1-phenylethoxy)piperidine
CID 154721453
(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 118703786
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-(1-phenylethyl)piperazine
CID 6737016
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 4842592
[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
CID 102227669
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122

Frequently Asked Questions

What is the IUPAC name of 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane?
The IUPAC name of 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane (CID 155931567) is 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane.
What is the SMILES notation for 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane?
The canonical SMILES for 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane is Cc1ccc(S(=O)(=O)N2CN([C@H](C)c3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane?
The InChIKey is RNHWIIWLVHNGAG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-20-9-13-24(14-10-20)33(29,30)27-17-26(22(3)23-7-5-4-6-8-23)18-28(19-27)34(31,32)25-15-11-21(2)12-16-25/h4-16,22H,17-19H2,1-3H3/t22-/m1/s1.
What are the key properties of 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane?
1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane has a molecular weight of 499.66 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane is sourced from PubChem (CID 155931567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).