N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

C24H39N9O2S — CID 58708526

IUPACN-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Nc2nc(NCCN3CCCCC3)nc(NCCN3CCCCC3)n2)c1
InChIInChI=1S/C24H39N9O2S/c1-36(34,35)31-21-10-8-9-20(19-21)27-24-29-22(25-11-17-32-13-4-2-5-14-32)28-23(30-24)26-12-18-33-15-6-3-7-16-33/h8-10,19,31H,2-7,11-18H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyCBICSMJTANMIDK-UHFFFAOYSA-N
MW517.70 g/mol
LogP2.78
Rot. Bonds12

About N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 58708526) has the molecular formula C24H39N9O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID58708526
Molecular FormulaC24H39N9O2S
Molecular Weight517.70 g/mol
Exact Mass517.29
IUPAC NameN-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Nc2nc(NCCN3CCCCC3)nc(NCCN3CCCCC3)n2)c1
InChIInChI=1S/C24H39N9O2S/c1-36(34,35)31-21-10-8-9-20(19-21)27-24-29-22(25-11-17-32-13-4-2-5-14-32)28-23(30-24)26-12-18-33-15-6-3-7-16-33/h8-10,19,31H,2-7,11-18H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyCBICSMJTANMIDK-UHFFFAOYSA-N
XLogP2.78
TPSA127.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (CID 58708526) is N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(Nc2nc(NCCN3CCCCC3)nc(NCCN3CCCCC3)n2)c1.
What is the InChIKey of N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is CBICSMJTANMIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N9O2S/c1-36(34,35)31-21-10-8-9-20(19-21)27-24-29-22(25-11-17-32-13-4-2-5-14-32)28-23(30-24)26-12-18-33-15-6-3-7-16-33/h8-10,19,31H,2-7,11-18H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 517.70 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4,6-bis(2-piperidin-1-ylethylamino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58708526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).