1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide

C18H25N3O3S — CID 119122133

IUPAC1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCc1ccc(O)c(CNCc2ccccc2CS(=O)(=O)NC(C)C)n1
InChIInChI=1S/C18H25N3O3S/c1-13(2)21-25(23,24)12-16-7-5-4-6-15(16)10-19-11-17-18(22)9-8-14(3)20-17/h4-9,13,19,21-22H,10-12H2,1-3H3
InChIKeyCJFVFYNSJOUCRD-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.21
Rot. Bonds8

About 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide

1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 119122133) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
PubChem CID119122133
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCc1ccc(O)c(CNCc2ccccc2CS(=O)(=O)NC(C)C)n1
InChIInChI=1S/C18H25N3O3S/c1-13(2)21-25(23,24)12-16-7-5-4-6-15(16)10-19-11-17-18(22)9-8-14(3)20-17/h4-9,13,19,21-22H,10-12H2,1-3H3
InChIKeyCJFVFYNSJOUCRD-UHFFFAOYSA-N
XLogP2.21
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide (CID 119122133) is 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide is Cc1ccc(O)c(CNCc2ccccc2CS(=O)(=O)NC(C)C)n1.
What is the InChIKey of 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is CJFVFYNSJOUCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-13(2)21-25(23,24)12-16-7-5-4-6-15(16)10-19-11-17-18(22)9-8-14(3)20-17/h4-9,13,19,21-22H,10-12H2,1-3H3.
What are the key properties of 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 363.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 119122133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).