(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide

C16H22Cl2N2OS — CID 98790527

IUPAC(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
SMILESCCN1CCC[C@@H]1CNC(=O)[C@H](C)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H22Cl2N2OS/c1-3-20-8-4-5-13(20)10-19-16(21)11(2)22-15-9-12(17)6-7-14(15)18/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,21)/t11-,13+/m0/s1
InChIKeyNIWMPJLGBVVWCV-WCQYABFASA-N
MW361.34 g/mol
LogP4.07
Rot. Bonds6

About (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide

(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide (PubChem CID 98790527) has the molecular formula C16H22Cl2N2OS and a molecular weight of 361.34 g/mol. Its IUPAC name is (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
PubChem CID98790527
Molecular FormulaC16H22Cl2N2OS
Molecular Weight361.34 g/mol
Exact Mass360.08
IUPAC Name(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
SMILESCCN1CCC[C@@H]1CNC(=O)[C@H](C)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H22Cl2N2OS/c1-3-20-8-4-5-13(20)10-19-16(21)11(2)22-15-9-12(17)6-7-14(15)18/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,21)/t11-,13+/m0/s1
InChIKeyNIWMPJLGBVVWCV-WCQYABFASA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512562
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
(2R)-N-cyclohexyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 7870552
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-phenylpropanamide
CID 70678323
(2R)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-phenylpropanamide
CID 98789122
1-(2,5-dichlorophenyl)-2-[(1-ethylpyrrolidin-2-yl)methylamino]ethanol
CID 60900313
2-(2,5-dichlorophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide
CID 119447334
3,6-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 43109626
4-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 60589492
2-(2,5-dichlorophenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide
CID 119452175
2-(2,5-dichlorophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120830416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide (CID 98790527) is (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide is CCN1CCC[C@@H]1CNC(=O)[C@H](C)Sc1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The InChIKey is NIWMPJLGBVVWCV-WCQYABFASA-N. The full InChI is InChI=1S/C16H22Cl2N2OS/c1-3-20-8-4-5-13(20)10-19-16(21)11(2)22-15-9-12(17)6-7-14(15)18/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,21)/t11-,13+/m0/s1.
What are the key properties of (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide has a molecular weight of 361.34 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 98790527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).