2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide

C28H32ClN2OS+ — CID 50914290

IUPAC2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
SMILESC[N+]1(CCCSc2ccccc2Cl)CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H31ClN2OS/c1-31(18-10-20-33-26-16-9-8-15-25(26)29)19-17-24(21-31)28(27(30)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-16,24H,10,17-21H2,1H3,(H-,30,32)/p+1/t24-,31?/m1/s1
InChIKeyJFDHHKCTZZFQHQ-LZDHLTRGSA-O
MW480.10 g/mol
LogP5.76
Rot. Bonds9

About 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide (PubChem CID 50914290) has the molecular formula C28H32ClN2OS+ and a molecular weight of 480.10 g/mol. Its IUPAC name is 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
PubChem CID50914290
Molecular FormulaC28H32ClN2OS+
Molecular Weight480.10 g/mol
Exact Mass479.19
IUPAC Name2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
SMILESC[N+]1(CCCSc2ccccc2Cl)CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H31ClN2OS/c1-31(18-10-20-33-26-16-9-8-15-25(26)29)19-17-24(21-31)28(27(30)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-16,24H,10,17-21H2,1H3,(H-,30,32)/p+1/t24-,31?/m1/s1
InChIKeyJFDHHKCTZZFQHQ-LZDHLTRGSA-O
XLogP5.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.10
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide (CID 50914290) is 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide is C[N+]1(CCCSc2ccccc2Cl)CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The InChIKey is JFDHHKCTZZFQHQ-LZDHLTRGSA-O. The full InChI is InChI=1S/C28H31ClN2OS/c1-31(18-10-20-33-26-16-9-8-15-25(26)29)19-17-24(21-31)28(27(30)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-16,24H,10,17-21H2,1H3,(H-,30,32)/p+1/t24-,31?/m1/s1.
What are the key properties of 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide has a molecular weight of 480.10 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3-(2-chlorophenyl)sulfanylpropyl]-1-methylpyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 50914290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).