N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine

C17H22N4O2S — CID 95610651

IUPACN-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
SMILESCS(=O)(=O)c1ccc(CNC[C@@H]2CCCN2c2cccnn2)cc1
InChIInChI=1S/C17H22N4O2S/c1-24(22,23)16-8-6-14(7-9-16)12-18-13-15-4-3-11-21(15)17-5-2-10-19-20-17/h2,5-10,15,18H,3-4,11-13H2,1H3/t15-/m0/s1
InChIKeyDDQQUTRYDVMBDX-HNNXBMFYSA-N
MW346.46 g/mol
LogP1.64
Rot. Bonds6

About N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine

N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine (PubChem CID 95610651) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
PubChem CID95610651
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
SMILESCS(=O)(=O)c1ccc(CNC[C@@H]2CCCN2c2cccnn2)cc1
InChIInChI=1S/C17H22N4O2S/c1-24(22,23)16-8-6-14(7-9-16)12-18-13-15-4-3-11-21(15)17-5-2-10-19-20-17/h2,5-10,15,18H,3-4,11-13H2,1H3/t15-/m0/s1
InChIKeyDDQQUTRYDVMBDX-HNNXBMFYSA-N
XLogP1.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfonyl-N-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]ethanamine
CID 95610324
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95764526
(1-pyridazin-3-ylpyrrolidin-2-yl)methanol
CID 62482647
(2R)-2-phenyl-1-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]propan-2-ol
CID 95600206
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95600122
N-[(2-methylphenyl)methyl]-2-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]acetamide
CID 95600155
N-[[1-(4-methylsulfonylphenyl)pyrrolidin-2-yl]methyl]ethanamine
CID 62592879
2-(4-aminophenyl)-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]acetamide
CID 119890443
N-(2H-chromen-3-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95979097
N-[(1-phenyltetrazol-5-yl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95329826
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95979099
N-[(1S)-1-phenylethyl]-2-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]acetamide
CID 95600131

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine (CID 95610651) is N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine is CS(=O)(=O)c1ccc(CNC[C@@H]2CCCN2c2cccnn2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The InChIKey is DDQQUTRYDVMBDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-24(22,23)16-8-6-14(7-9-16)12-18-13-15-4-3-11-21(15)17-5-2-10-19-20-17/h2,5-10,15,18H,3-4,11-13H2,1H3/t15-/m0/s1.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine has a molecular weight of 346.46 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 95610651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).