2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone

C23H29ClN2OS — CID 95782520

IUPAC2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCCN(C)C[C@@H]1CCN(C(=O)CS[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H29ClN2OS/c1-3-25(2)15-18-13-14-26(16-18)22(27)17-28-23(19-7-5-4-6-8-19)20-9-11-21(24)12-10-20/h4-12,18,23H,3,13-17H2,1-2H3/t18-,23-/m0/s1
InChIKeySGYKJAXCPUJTRV-MBSDFSHPSA-N
MW417.02 g/mol
LogP4.96
Rot. Bonds8

About 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone

2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 95782520) has the molecular formula C23H29ClN2OS and a molecular weight of 417.02 g/mol. Its IUPAC name is 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID95782520
Molecular FormulaC23H29ClN2OS
Molecular Weight417.02 g/mol
Exact Mass416.17
IUPAC Name2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCCN(C)C[C@@H]1CCN(C(=O)CS[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H29ClN2OS/c1-3-25(2)15-18-13-14-26(16-18)22(27)17-28-23(19-7-5-4-6-8-19)20-9-11-21(24)12-10-20/h4-12,18,23H,3,13-17H2,1-2H3/t18-,23-/m0/s1
InChIKeySGYKJAXCPUJTRV-MBSDFSHPSA-N
XLogP4.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.02
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
CID 119483448
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 52990905
1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 95782518
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N,N-dimethylacetamide
CID 112777252
(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 97221170
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119414300
2-amino-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119896673
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(cyclopropylcarbamoyl)acetamide
CID 86932181
6-[3-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]naphthalene-2-carboxylic acid
CID 166289705
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-phenylpropanoic acid
CID 63275293
2-benzhydrylsulfanyl-1-morpholin-4-ylethanone
CID 4089685
1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119896709

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone (CID 95782520) is 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone is CCN(C)C[C@@H]1CCN(C(=O)CS[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is SGYKJAXCPUJTRV-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H29ClN2OS/c1-3-25(2)15-18-13-14-26(16-18)22(27)17-28-23(19-7-5-4-6-8-19)20-9-11-21(24)12-10-20/h4-12,18,23H,3,13-17H2,1-2H3/t18-,23-/m0/s1.
What are the key properties of 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone?
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 417.02 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95782520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).