N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide

C14H15ClN6O2S — CID 169449348

IUPACN-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
SMILESCNc1nc(Cl)nc2c1ncn2Cc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C14H15ClN6O2S/c1-16-12-11-13(19-14(15)18-12)21(8-17-11)7-9-5-3-4-6-10(9)20-24(2,22)23/h3-6,8,20H,7H2,1-2H3,(H,16,18,19)
InChIKeyOHTLTHBFWIOGEU-UHFFFAOYSA-N
MW366.83 g/mol
LogP1.94
Rot. Bonds5

About N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide

N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide (PubChem CID 169449348) has the molecular formula C14H15ClN6O2S and a molecular weight of 366.83 g/mol. Its IUPAC name is N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
PubChem CID169449348
Molecular FormulaC14H15ClN6O2S
Molecular Weight366.83 g/mol
Exact Mass366.07
IUPAC NameN-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
SMILESCNc1nc(Cl)nc2c1ncn2Cc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C14H15ClN6O2S/c1-16-12-11-13(19-14(15)18-12)21(8-17-11)7-9-5-3-4-6-10(9)20-24(2,22)23/h3-6,8,20H,7H2,1-2H3,(H,16,18,19)
InChIKeyOHTLTHBFWIOGEU-UHFFFAOYSA-N
XLogP1.94
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide (CID 169449348) is N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide is CNc1nc(Cl)nc2c1ncn2Cc1ccccc1NS(C)(=O)=O.
What is the InChIKey of N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is OHTLTHBFWIOGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O2S/c1-16-12-11-13(19-14(15)18-12)21(8-17-11)7-9-5-3-4-6-10(9)20-24(2,22)23/h3-6,8,20H,7H2,1-2H3,(H,16,18,19).
What are the key properties of N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide?
N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 366.83 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169449348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).