4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide

C21H27N2O2S+ — CID 7379251

IUPAC4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCc1ccc(SCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-2-8-20(9-3-17)26-16-18-4-6-19(7-5-18)21(24)22-10-11-23-12-14-25-15-13-23/h2-9H,10-16H2,1H3,(H,22,24)/p+1
InChIKeyZXVIRKJNLWUPTJ-UHFFFAOYSA-O
MW371.53 g/mol
LogP1.93
Rot. Bonds7

About 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide

4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide (PubChem CID 7379251) has the molecular formula C21H27N2O2S+ and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
PubChem CID7379251
Molecular FormulaC21H27N2O2S+
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCc1ccc(SCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-2-8-20(9-3-17)26-16-18-4-6-19(7-5-18)21(24)22-10-11-23-12-14-25-15-13-23/h2-9H,10-16H2,1H3,(H,22,24)/p+1
InChIKeyZXVIRKJNLWUPTJ-UHFFFAOYSA-O
XLogP1.93
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 4052471
4-[(4-methylphenyl)sulfamoyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7392696
4-acetamido-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 4753621
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923
2-chloro-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7286130
5-(4-methylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1,2-oxazole-3-carboxamide
CID 6965930
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 2288627
2-(4-methylphenoxy)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 4694933
N-[(2-chlorophenyl)methyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 5127187
N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide
CID 7720034
2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide chloride
CID 43834667
5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7028281

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide (CID 7379251) is 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide is Cc1ccc(SCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The InChIKey is ZXVIRKJNLWUPTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2S/c1-17-2-8-20(9-3-17)26-16-18-4-6-19(7-5-18)21(24)22-10-11-23-12-14-25-15-13-23/h2-9H,10-16H2,1H3,(H,22,24)/p+1.
What are the key properties of 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide has a molecular weight of 371.53 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide is sourced from PubChem (CID 7379251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).