1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride

C12H21ClN2O2S2 — CID 47030573

IUPAC1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
SMILESCc1ccc(CNC2CCN(S(C)(=O)=O)CC2)s1.Cl
InChIInChI=1S/C12H20N2O2S2.ClH/c1-10-3-4-12(17-10)9-13-11-5-7-14(8-6-11)18(2,15)16;/h3-4,11,13H,5-9H2,1-2H3;1H
InChIKeyNTIGUEBDYUWYRG-UHFFFAOYSA-N
MW324.90 g/mol
LogP1.99
Rot. Bonds4

About 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride

1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride (PubChem CID 47030573) has the molecular formula C12H21ClN2O2S2 and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
PubChem CID47030573
Molecular FormulaC12H21ClN2O2S2
Molecular Weight324.90 g/mol
Exact Mass324.07
IUPAC Name1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
SMILESCc1ccc(CNC2CCN(S(C)(=O)=O)CC2)s1.Cl
InChIInChI=1S/C12H20N2O2S2.ClH/c1-10-3-4-12(17-10)9-13-11-5-7-14(8-6-11)18(2,15)16;/h3-4,11,13H,5-9H2,1-2H3;1H
InChIKeyNTIGUEBDYUWYRG-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine;hydrochloride
CID 17294982
1-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]piperidin-4-amine
CID 62346420
N-[(4,5-dibromothiophen-2-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 102831737
4-methyl-N-[(5-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 29036169
N-[(5-methylthiophen-2-yl)methyl]oxan-4-amine
CID 43609618
N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine
CID 43614827
N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 62055887
1-(2-methylprop-2-enyl)-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 119124373
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897348
2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]phenol
CID 43628772
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 124506984
N-[(5-methylthiophen-2-yl)methyl]spiro[4.5]decan-8-amine
CID 114817596

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride (CID 47030573) is 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride is Cc1ccc(CNC2CCN(S(C)(=O)=O)CC2)s1.Cl.
What is the InChIKey of 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride?
The InChIKey is NTIGUEBDYUWYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2.ClH/c1-10-3-4-12(17-10)9-13-11-5-7-14(8-6-11)18(2,15)16;/h3-4,11,13H,5-9H2,1-2H3;1H.
What are the key properties of 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride?
1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 47030573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).