2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C21H27N2OS+ — CID 9142848

IUPAC2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccccc1SCC(=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C21H26N2OS/c1-17-8-2-5-11-20(17)25-16-21(24)22-14-18-9-3-4-10-19(18)15-23-12-6-7-13-23/h2-5,8-11H,6-7,12-16H2,1H3,(H,22,24)/p+1
InChIKeyZLMLJXGXWRTMQV-UHFFFAOYSA-O
MW355.53 g/mol
LogP2.58
Rot. Bonds7

About 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 9142848) has the molecular formula C21H27N2OS+ and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID9142848
Molecular FormulaC21H27N2OS+
Molecular Weight355.53 g/mol
Exact Mass355.18
IUPAC Name2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccccc1SCC(=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C21H26N2OS/c1-17-8-2-5-11-20(17)25-16-21(24)22-14-18-9-3-4-10-19(18)15-23-12-6-7-13-23/h2-5,8-11H,6-7,12-16H2,1H3,(H,22,24)/p+1
InChIKeyZLMLJXGXWRTMQV-UHFFFAOYSA-O
XLogP2.58
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969492
N-[(2-methylphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9104654
2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969620
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9069102
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 46586301
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143075
2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9142635
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968889
2-(2-methylphenyl)sulfanyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]acetamide
CID 2481504
2-(2-amino-3-methylphenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 79131216
2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 9142848) is 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccccc1SCC(=O)NCc1ccccc1C[NH+]1CCCC1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is ZLMLJXGXWRTMQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2OS/c1-17-8-2-5-11-20(17)25-16-21(24)22-14-18-9-3-4-10-19(18)15-23-12-6-7-13-23/h2-5,8-11H,6-7,12-16H2,1H3,(H,22,24)/p+1.
What are the key properties of 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 355.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 9142848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).