4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide

C25H28N4O3S — CID 59032662

IUPAC4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C[C@H]2CC2Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H28N4O3S/c1-17-7-12-23(28-33(31,32)16-19-5-3-2-4-6-19)25(30)29(17)15-22-14-21(22)13-18-8-10-20(11-9-18)24(26)27/h2-12,21-22,28H,13-16H2,1H3,(H3,26,27)/t21-,22?/m0/s1
InChIKeyROMXIYHJRKOTRE-HMTLIYDFSA-N
MW464.59 g/mol
LogP3.26
Rot. Bonds9

About 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide

4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide (PubChem CID 59032662) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide
PubChem CID59032662
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C[C@H]2CC2Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H28N4O3S/c1-17-7-12-23(28-33(31,32)16-19-5-3-2-4-6-19)25(30)29(17)15-22-14-21(22)13-18-8-10-20(11-9-18)24(26)27/h2-12,21-22,28H,13-16H2,1H3,(H3,26,27)/t21-,22?/m0/s1
InChIKeyROMXIYHJRKOTRE-HMTLIYDFSA-N
XLogP3.26
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide (CID 59032662) is 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C[C@H]2CC2Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide?
The InChIKey is ROMXIYHJRKOTRE-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17-7-12-23(28-33(31,32)16-19-5-3-2-4-6-19)25(30)29(17)15-22-14-21(22)13-18-8-10-20(11-9-18)24(26)27/h2-12,21-22,28H,13-16H2,1H3,(H3,26,27)/t21-,22?/m0/s1.
What are the key properties of 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide?
4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide has a molecular weight of 464.59 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]methyl]cyclopropyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 59032662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).