N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine

C19H31N3O2S — CID 128873847

IUPACN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine
SMILESCC1CCNCCC1NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H31N3O2S/c1-16-7-11-20-12-8-19(16)21-15-17-9-13-22(14-10-17)25(23,24)18-5-3-2-4-6-18/h2-6,16-17,19-21H,7-15H2,1H3
InChIKeyBBOUCJXFQGIHBD-UHFFFAOYSA-N
MW365.54 g/mol
LogP2.07
Rot. Bonds5

About N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine (PubChem CID 128873847) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine
PubChem CID128873847
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine
SMILESCC1CCNCCC1NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H31N3O2S/c1-16-7-11-20-12-8-19(16)21-15-17-9-13-22(14-10-17)25(23,24)18-5-3-2-4-6-18/h2-6,16-17,19-21H,7-15H2,1H3
InChIKeyBBOUCJXFQGIHBD-UHFFFAOYSA-N
XLogP2.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N-ethylethanamine
CID 64586716
1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
CID 119123184
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153437
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1H-pyrrole-2-carboxamide
CID 71935195
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970696
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-phenoxypropanamide
CID 49065807
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-tert-butylsulfanylacetamide
CID 60604892

Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine?
The IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine (CID 128873847) is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine.
What is the SMILES notation for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine?
The canonical SMILES for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine is CC1CCNCCC1NCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine?
The InChIKey is BBOUCJXFQGIHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-16-7-11-20-12-8-19(16)21-15-17-9-13-22(14-10-17)25(23,24)18-5-3-2-4-6-18/h2-6,16-17,19-21H,7-15H2,1H3.
What are the key properties of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine?
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine has a molecular weight of 365.54 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-methylazepan-4-amine is sourced from PubChem (CID 128873847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).