N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide

C22H31N3O3S — CID 167947596

IUPACN-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide
SMILESCc1ccc(C)c(CN(C)S(=O)(=O)c2ccc(NCC3CCCOCC3)nc2)c1
InChIInChI=1S/C22H31N3O3S/c1-17-6-7-18(2)20(13-17)16-25(3)29(26,27)21-8-9-22(24-15-21)23-14-19-5-4-11-28-12-10-19/h6-9,13,15,19H,4-5,10-12,14,16H2,1-3H3,(H,23,24)
InChIKeyQVRQFXDDYYAYFV-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.75
Rot. Bonds7

About N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide

N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide (PubChem CID 167947596) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide
PubChem CID167947596
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide
SMILESCc1ccc(C)c(CN(C)S(=O)(=O)c2ccc(NCC3CCCOCC3)nc2)c1
InChIInChI=1S/C22H31N3O3S/c1-17-6-7-18(2)20(13-17)16-25(3)29(26,27)21-8-9-22(24-15-21)23-14-19-5-4-11-28-12-10-19/h6-9,13,15,19H,4-5,10-12,14,16H2,1-3H3,(H,23,24)
InChIKeyQVRQFXDDYYAYFV-UHFFFAOYSA-N
XLogP3.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide (CID 167947596) is N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide is Cc1ccc(C)c(CN(C)S(=O)(=O)c2ccc(NCC3CCCOCC3)nc2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide?
The InChIKey is QVRQFXDDYYAYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17-6-7-18(2)20(13-17)16-25(3)29(26,27)21-8-9-22(24-15-21)23-14-19-5-4-11-28-12-10-19/h6-9,13,15,19H,4-5,10-12,14,16H2,1-3H3,(H,23,24).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide?
N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide has a molecular weight of 417.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide is sourced from PubChem (CID 167947596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).