1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine

C20H26N2O2S — CID 119123184

IUPAC1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
SMILESCc1cccc(CNCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O2S/c1-17-6-5-7-19(14-17)16-21-15-18-10-12-22(13-11-18)25(23,24)20-8-3-2-4-9-20/h2-9,14,18,21H,10-13,15-16H2,1H3
InChIKeyRWRBCUUTXSXSGD-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.19
Rot. Bonds6

About 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine

1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine (PubChem CID 119123184) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
PubChem CID119123184
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
SMILESCc1cccc(CNCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O2S/c1-17-6-5-7-19(14-17)16-21-15-18-10-12-22(13-11-18)25(23,24)20-8-3-2-4-9-20/h2-9,14,18,21H,10-13,15-16H2,1H3
InChIKeyRWRBCUUTXSXSGD-UHFFFAOYSA-N
XLogP3.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 46294875
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
N-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methyl]-2-phenylethanamine
CID 11315184
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
1-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294766
1-[1-(benzenesulfonyl)piperidin-4-yl]-N-(furan-2-ylmethyl)methanamine
CID 119123165
2-acetamido-N-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6487306
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46087013
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(2,4-dimethylphenyl)acetamide
CID 110355965
N-benzyl-N-methyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004164

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine?
The IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine (CID 119123184) is 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine is Cc1cccc(CNCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine?
The InChIKey is RWRBCUUTXSXSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-17-6-5-7-19(14-17)16-21-15-18-10-12-22(13-11-18)25(23,24)20-8-3-2-4-9-20/h2-9,14,18,21H,10-13,15-16H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine?
1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine has a molecular weight of 358.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine is sourced from PubChem (CID 119123184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).