[4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine

C16H26N2O2S — CID 106997052

IUPAC[4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine
SMILESCCC1(CC)CCN(S(=O)(=O)c2ccc(CN)cc2C)C1
InChIInChI=1S/C16H26N2O2S/c1-4-16(5-2)8-9-18(12-16)21(19,20)15-7-6-14(11-17)10-13(15)3/h6-7,10H,4-5,8-9,11-12,17H2,1-3H3
InChIKeyPJZVTVSPWCEHAT-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.65
Rot. Bonds5

About [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine

[4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine (PubChem CID 106997052) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine
PubChem CID106997052
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name[4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine
SMILESCCC1(CC)CCN(S(=O)(=O)c2ccc(CN)cc2C)C1
InChIInChI=1S/C16H26N2O2S/c1-4-16(5-2)8-9-18(12-16)21(19,20)15-7-6-14(11-17)10-13(15)3/h6-7,10H,4-5,8-9,11-12,17H2,1-3H3
InChIKeyPJZVTVSPWCEHAT-UHFFFAOYSA-N
XLogP2.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103748832
[3-methyl-4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 106996541
[4-(4-ethyl-4-methylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 79179857
[4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 79189556
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-3-yl]methanol
CID 106996739
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543
1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
CID 107404137
4-(aminomethyl)-2-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 106997142
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149357
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722
1-[4-(aminomethyl)-2-methylphenyl]sulfonylpyrrolidine-2-carboxamide
CID 106996648
2-(4,4-diethylpiperidin-1-yl)sulfonylaniline
CID 63156931

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine?
The IUPAC name of [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine (CID 106997052) is [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine.
What is the SMILES notation for [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine?
The canonical SMILES for [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine is CCC1(CC)CCN(S(=O)(=O)c2ccc(CN)cc2C)C1.
What is the InChIKey of [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine?
The InChIKey is PJZVTVSPWCEHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-16(5-2)8-9-18(12-16)21(19,20)15-7-6-14(11-17)10-13(15)3/h6-7,10H,4-5,8-9,11-12,17H2,1-3H3.
What are the key properties of [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine?
[4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine has a molecular weight of 310.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine is sourced from PubChem (CID 106997052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).