2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C28H31N3O2S — CID 17441908

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-21-12-14-24(15-13-21)30-27(32)20-34-26-11-5-4-10-25(26)28(33)29-18-22-8-2-3-9-23(22)19-31-16-6-7-17-31/h2-5,8-15H,6-7,16-20H2,1H3,(H,29,33)(H,30,32)
InChIKeyMJJVVKLOBOEIOS-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.25
Rot. Bonds9

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 17441908) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID17441908
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-21-12-14-24(15-13-21)30-27(32)20-34-26-11-5-4-10-25(26)28(33)29-18-22-8-2-3-9-23(22)19-31-16-6-7-17-31/h2-5,8-15H,6-7,16-20H2,1H3,(H,29,33)(H,30,32)
InChIKeyMJJVVKLOBOEIOS-UHFFFAOYSA-N
XLogP5.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide with MolForge

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 26776005
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35437433
N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 120651172
N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112764996
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754
N-(2,3-dichlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55345939
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 92804145
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 31644651
5-acetamido-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-hydroxybenzamide
CID 86943591
2-phenylsulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143003
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 26635919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 17441908) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccc2CN2CCCC2)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is MJJVVKLOBOEIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-21-12-14-24(15-13-21)30-27(32)20-34-26-11-5-4-10-25(26)28(33)29-18-22-8-2-3-9-23(22)19-31-16-6-7-17-31/h2-5,8-15H,6-7,16-20H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 473.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 17441908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).