[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate

C21H28N2O4S — CID 91328858

IUPAC[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1
InChIInChI=1S/C21H28N2O4S/c1-13(2)10-20-18(11-22)21(17-8-6-14(3)7-9-17)19(15(4)23-20)12-28(25,26)27-16(5)24/h6-9,13H,10-12,22H2,1-5H3
InChIKeyCRRLCZXTAGQCAX-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.42
Rot. Bonds7

About [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate

[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate (PubChem CID 91328858) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate.

Molecular Properties

Compound Name[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate
PubChem CID91328858
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1
InChIInChI=1S/C21H28N2O4S/c1-13(2)10-20-18(11-22)21(17-8-6-14(3)7-9-17)19(15(4)23-20)12-28(25,26)27-16(5)24/h6-9,13H,10-12,22H2,1-5H3
InChIKeyCRRLCZXTAGQCAX-UHFFFAOYSA-N
XLogP3.42
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methyl]methanesulfonamide
CID 69444901
3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride
CID 142756071
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
CID 142756043
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
CID 142756096
3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea
CID 69446296
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methanesulfonamide;dihydrochloride
CID 69449207
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzene-1,3-dicarboxylic acid
CID 69444528
5-(aminomethyl)-4-(4-methoxyphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylic acid
CID 69447085
methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate
CID 69447894
4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
CID 69446088
3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide;dihydrochloride
CID 69447891
[5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carbonyl] 5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylate
CID 87886413

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate?
The IUPAC name of [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate (CID 91328858) is [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate.
What is the SMILES notation for [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate?
The canonical SMILES for [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate is CC(=O)OS(=O)(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.
What is the InChIKey of [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate?
The InChIKey is CRRLCZXTAGQCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-13(2)10-20-18(11-22)21(17-8-6-14(3)7-9-17)19(15(4)23-20)12-28(25,26)27-16(5)24/h6-9,13H,10-12,22H2,1-5H3.
What are the key properties of [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate?
[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate has a molecular weight of 404.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate is sourced from PubChem (CID 91328858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).