1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone

C15H21ClN2O3S — CID 124692004

IUPAC1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
SMILESC[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CN
InChIInChI=1S/C15H21ClN2O3S/c1-11-3-2-8-18(14(11)9-17)15(19)10-22(20,21)13-6-4-12(16)5-7-13/h4-7,11,14H,2-3,8-10,17H2,1H3/t11-,14-/m1/s1
InChIKeySIACNVTVSZLAEK-BXUZGUMPSA-N
MW344.86 g/mol
LogP1.70
Rot. Bonds4

About 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone

1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone (PubChem CID 124692004) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
PubChem CID124692004
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
SMILESC[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CN
InChIInChI=1S/C15H21ClN2O3S/c1-11-3-2-8-18(14(11)9-17)15(19)10-22(20,21)13-6-4-12(16)5-7-13/h4-7,11,14H,2-3,8-10,17H2,1H3/t11-,14-/m1/s1
InChIKeySIACNVTVSZLAEK-BXUZGUMPSA-N
XLogP1.70
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 77015416
2-(4-chlorophenyl)sulfonyl-1-(3-methylpiperidin-1-yl)ethanone
CID 112779660
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone
CID 124682641
2-(4-chlorophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 78761127
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124691614
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124612046
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 125119704
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126786221
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119597116
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357692
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357690
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone (CID 124692004) is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone.
What is the SMILES notation for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The canonical SMILES for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone is C[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CN.
What is the InChIKey of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The InChIKey is SIACNVTVSZLAEK-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-11-3-2-8-18(14(11)9-17)15(19)10-22(20,21)13-6-4-12(16)5-7-13/h4-7,11,14H,2-3,8-10,17H2,1H3/t11-,14-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone has a molecular weight of 344.86 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone is sourced from PubChem (CID 124692004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).