2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

C20H22Cl2N2OS — CID 55853656

IUPAC2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C20H22Cl2N2OS/c1-14(26-19-11-16(21)7-8-18(19)22)20(25)23-12-15-9-10-24(13-15)17-5-3-2-4-6-17/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,23,25)
InChIKeyVVMNASFKGOZSPC-UHFFFAOYSA-N
MW409.38 g/mol
LogP5.12
Rot. Bonds6

About 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide (PubChem CID 55853656) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
PubChem CID55853656
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C20H22Cl2N2OS/c1-14(26-19-11-16(21)7-8-18(19)22)20(25)23-12-15-9-10-24(13-15)17-5-3-2-4-6-17/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,23,25)
InChIKeyVVMNASFKGOZSPC-UHFFFAOYSA-N
XLogP5.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
2-[1-(2,4-dichlorophenyl)ethylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 78896351
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 97249087
2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119540699
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 98790527
2-(2,5-dichlorophenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512562
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 110640634
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylpyrrolidin-3-yl)methylamino]butan-2-yl]benzamide
CID 55621795
2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide (CID 55853656) is 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide is CC(Sc1cc(Cl)ccc1Cl)C(=O)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The InChIKey is VVMNASFKGOZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c1-14(26-19-11-16(21)7-8-18(19)22)20(25)23-12-15-9-10-24(13-15)17-5-3-2-4-6-17/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,23,25).
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide has a molecular weight of 409.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 55853656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).