1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone

C13H17ClN2O3S — CID 124612046

IUPAC1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
SMILESNC[C@H]1CCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17ClN2O3S/c14-11-1-3-12(4-2-11)20(18,19)9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m1/s1
InChIKeyDXSQWGUXNVLEJG-SNVBAGLBSA-N
MW316.81 g/mol
LogP0.92
Rot. Bonds4

About 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone

1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone (PubChem CID 124612046) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
PubChem CID124612046
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
SMILESNC[C@H]1CCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H17ClN2O3S/c14-11-1-3-12(4-2-11)20(18,19)9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m1/s1
InChIKeyDXSQWGUXNVLEJG-SNVBAGLBSA-N
XLogP0.92
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119484347
2-(4-chlorophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 78761127
2-(4-chlorophenyl)sulfonyl-1-(3-methylpiperidin-1-yl)ethanone
CID 112779660
2-(4-chlorophenyl)sulfonyl-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119648007
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 124611116
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 125119704
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone;hydrochloride
CID 120818733
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119485391
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 119484620
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone (CID 124612046) is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone.
What is the SMILES notation for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The canonical SMILES for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone is NC[C@H]1CCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The InChIKey is DXSQWGUXNVLEJG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c14-11-1-3-12(4-2-11)20(18,19)9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone has a molecular weight of 316.81 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone is sourced from PubChem (CID 124612046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).