(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide

C17H23ClN2O2S — CID 99946891

IUPAC(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCCSCc1ccccc1Cl)N1CCCC1=O
InChIInChI=1S/C17H23ClN2O2S/c1-13(20-10-4-8-16(20)21)17(22)19-9-5-11-23-12-14-6-2-3-7-15(14)18/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyNZDZONPDYUICNW-ZDUSSCGKSA-N
MW354.90 g/mol
LogP3.09
Rot. Bonds8

About (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide

(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide (PubChem CID 99946891) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
PubChem CID99946891
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCCSCc1ccccc1Cl)N1CCCC1=O
InChIInChI=1S/C17H23ClN2O2S/c1-13(20-10-4-8-16(20)21)17(22)19-9-5-11-23-12-14-6-2-3-7-15(14)18/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyNZDZONPDYUICNW-ZDUSSCGKSA-N
XLogP3.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
CID 119065161
3-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 70769016
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
CID 74241500
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74244490
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
CID 103289639
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
(2R)-2-(2-oxopyrrolidin-1-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide
CID 95717558
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea
CID 74247222
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
(1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 154923482
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712267
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide?
The IUPAC name of (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide (CID 99946891) is (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide?
The canonical SMILES for (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide is C[C@@H](C(=O)NCCCSCc1ccccc1Cl)N1CCCC1=O.
What is the InChIKey of (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide?
The InChIKey is NZDZONPDYUICNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c1-13(20-10-4-8-16(20)21)17(22)19-9-5-11-23-12-14-6-2-3-7-15(14)18/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide?
(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide has a molecular weight of 354.90 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 99946891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).