2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide

C17H24N4O2S — CID 99809501

IUPAC2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCNc2ncccn2)c(C)c1C
InChIInChI=1S/C17H24N4O2S/c1-11-12(2)14(4)16(15(5)13(11)3)24(22,23)21-10-9-20-17-18-7-6-8-19-17/h6-8,21H,9-10H2,1-5H3,(H,18,19,20)
InChIKeyQZEUMIKOXUKHOT-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.41
Rot. Bonds6

About 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide

2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide (PubChem CID 99809501) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide
PubChem CID99809501
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCNc2ncccn2)c(C)c1C
InChIInChI=1S/C17H24N4O2S/c1-11-12(2)14(4)16(15(5)13(11)3)24(22,23)21-10-9-20-17-18-7-6-8-19-17/h6-8,21H,9-10H2,1-5H3,(H,18,19,20)
InChIKeyQZEUMIKOXUKHOT-UHFFFAOYSA-N
XLogP2.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide (CID 99809501) is 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCCNc2ncccn2)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide?
The InChIKey is QZEUMIKOXUKHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-11-12(2)14(4)16(15(5)13(11)3)24(22,23)21-10-9-20-17-18-7-6-8-19-17/h6-8,21H,9-10H2,1-5H3,(H,18,19,20).
What are the key properties of 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide?
2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide has a molecular weight of 348.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-N-[2-(pyrimidin-2-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 99809501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).