2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone

C15H19ClN2O2S — CID 119484620

IUPAC2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
SMILESNCC1CCN(C(=O)CSCC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClN2O2S/c16-13-3-1-12(2-4-13)14(19)9-21-10-15(20)18-6-5-11(7-17)8-18/h1-4,11H,5-10,17H2
InChIKeyXRADDHQMSAMTFY-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.06
Rot. Bonds6

About 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone

2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone (PubChem CID 119484620) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
PubChem CID119484620
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
SMILESNCC1CCN(C(=O)CSCC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClN2O2S/c16-13-3-1-12(2-4-13)14(19)9-21-10-15(20)18-6-5-11(7-17)8-18/h1-4,11H,5-10,17H2
InChIKeyXRADDHQMSAMTFY-UHFFFAOYSA-N
XLogP2.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 119374206
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
1-(4-chlorophenyl)-2-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylethanone
CID 119544121
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
CID 119483448
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124612046
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 124611116
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-chlorobenzoyl)-1,3-thiazolidin-4-yl]methanone
CID 119485673
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone (CID 119484620) is 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone is NCC1CCN(C(=O)CSCC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone?
The InChIKey is XRADDHQMSAMTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-13-3-1-12(2-4-13)14(19)9-21-10-15(20)18-6-5-11(7-17)8-18/h1-4,11H,5-10,17H2.
What are the key properties of 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone?
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone has a molecular weight of 326.85 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 119484620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).