3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide

C22H28N3O3S+ — CID 4052471

IUPAC3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCC(=O)Nc1cc(C(=O)NCC[NH+]2CCOCC2)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C22H27N3O3S/c1-16-3-6-19(7-4-16)29-21-8-5-18(15-20(21)24-17(2)26)22(27)23-9-10-25-11-13-28-14-12-25/h3-8,15H,9-14H2,1-2H3,(H,23,27)(H,24,26)/p+1
InChIKeyXDCWFIBGBBXCGM-UHFFFAOYSA-O
MW414.55 g/mol
LogP1.75
Rot. Bonds7

About 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide

3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide (PubChem CID 4052471) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
PubChem CID4052471
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCC(=O)Nc1cc(C(=O)NCC[NH+]2CCOCC2)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C22H27N3O3S/c1-16-3-6-19(7-4-16)29-21-8-5-18(15-20(21)24-17(2)26)22(27)23-9-10-25-11-13-28-14-12-25/h3-8,15H,9-14H2,1-2H3,(H,23,27)(H,24,26)/p+1
InChIKeyXDCWFIBGBBXCGM-UHFFFAOYSA-O
XLogP1.75
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-(3-methylbutyl)-4-(4-methylphenyl)sulfanylbenzamide
CID 4304352
3-acetamido-4-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)benzamide
CID 4304118
4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7379251
4-acetamido-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 4753621
3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide
CID 20968061
3-acetamido-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylbenzamide
CID 5143383
3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
CID 3444820
4-[(4-methylphenyl)sulfamoyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7392696
N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide
CID 4306358
3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfanylbenzamide
CID 5143379
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

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The IUPAC name of 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide (CID 4052471) is 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide.
What is the SMILES notation for 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The canonical SMILES for 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide is CC(=O)Nc1cc(C(=O)NCC[NH+]2CCOCC2)ccc1Sc1ccc(C)cc1.
What is the InChIKey of 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The InChIKey is XDCWFIBGBBXCGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-16-3-6-19(7-4-16)29-21-8-5-18(15-20(21)24-17(2)26)22(27)23-9-10-25-11-13-28-14-12-25/h3-8,15H,9-14H2,1-2H3,(H,23,27)(H,24,26)/p+1.
What are the key properties of 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide has a molecular weight of 414.55 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide is sourced from PubChem (CID 4052471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).