N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

C28H33N3O2S — CID 112764996

IUPACN-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCCN(CC)C(CNC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C28H33N3O2S/c1-4-31(5-2)25(22-11-7-6-8-12-22)19-29-28(33)24-13-9-10-14-26(24)34-20-27(32)30-23-17-15-21(3)16-18-23/h6-18,25H,4-5,19-20H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyKOBDFMXOYSTCOL-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.54
Rot. Bonds11

About N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 112764996) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID112764996
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC NameN-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCCN(CC)C(CNC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C28H33N3O2S/c1-4-31(5-2)25(22-11-7-6-8-12-22)19-29-28(33)24-13-9-10-14-26(24)34-20-27(32)30-23-17-15-21(3)16-18-23/h6-18,25H,4-5,19-20H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyKOBDFMXOYSTCOL-UHFFFAOYSA-N
XLogP5.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 120651172
N-[2-(diethylamino)-2-phenylethyl]-2-methylsulfanylbenzamide
CID 18167069
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55368577
N-[(2-methoxyphenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 26776005
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 112504225
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17441908
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55336212
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 26635919
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinoxalin-6-ylbenzamide
CID 112845760

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (CID 112764996) is N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is CCN(CC)C(CNC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is KOBDFMXOYSTCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-4-31(5-2)25(22-11-7-6-8-12-22)19-29-28(33)24-13-9-10-14-26(24)34-20-27(32)30-23-17-15-21(3)16-18-23/h6-18,25H,4-5,19-20H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 475.66 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 112764996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).