6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C22H27N7O2S — CID 25334254

IUPAC6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H27N7O2S/c1-17-7-5-6-10-19(17)24-22-26-20(25-21(23)27-22)15-28-11-13-29(14-12-28)32(30,31)16-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H3,23,24,25,26,27)
InChIKeyCNNFJUFFMYDVRV-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.15
Rot. Bonds7

About 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 25334254) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID25334254
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H27N7O2S/c1-17-7-5-6-10-19(17)24-22-26-20(25-21(23)27-22)15-28-11-13-29(14-12-28)32(30,31)16-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H3,23,24,25,26,27)
InChIKeyCNNFJUFFMYDVRV-UHFFFAOYSA-N
XLogP2.15
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 25334254) is 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CNNFJUFFMYDVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-17-7-5-6-10-19(17)24-22-26-20(25-21(23)27-22)15-28-11-13-29(14-12-28)32(30,31)16-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 453.57 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 25334254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).