N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride

C21H28ClN3O2S — CID 120651172

IUPACN-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1.Cl
InChIInChI=1S/C21H27N3O2S.ClH/c1-4-22-16(3)13-23-21(26)18-7-5-6-8-19(18)27-14-20(25)24-17-11-9-15(2)10-12-17;/h5-12,16,22H,4,13-14H2,1-3H3,(H,23,26)(H,24,25);1H/t16-;/m1./s1
InChIKeyIPDIIEFZKRYXOV-PKLMIRHRSA-N
MW421.99 g/mol
LogP3.88
Rot. Bonds9

About N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride

N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride (PubChem CID 120651172) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
PubChem CID120651172
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC NameN-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1.Cl
InChIInChI=1S/C21H27N3O2S.ClH/c1-4-22-16(3)13-23-21(26)18-7-5-6-8-19(18)27-14-20(25)24-17-11-9-15(2)10-12-17;/h5-12,16,22H,4,13-14H2,1-3H3,(H,23,26)(H,24,25);1H/t16-;/m1./s1
InChIKeyIPDIIEFZKRYXOV-PKLMIRHRSA-N
XLogP3.88
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112764996
N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 120654545
N-[(2R)-2-(ethylamino)propyl]-2-methylsulfanylbenzamide
CID 120650563
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-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55368577
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17441908
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8555374
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55420905
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-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The IUPAC name of N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride (CID 120651172) is N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride is CCN[C@H](C)CNC(=O)c1ccccc1SCC(=O)Nc1ccc(C)cc1.Cl.
What is the InChIKey of N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The InChIKey is IPDIIEFZKRYXOV-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H27N3O2S.ClH/c1-4-22-16(3)13-23-21(26)18-7-5-6-8-19(18)27-14-20(25)24-17-11-9-15(2)10-12-17;/h5-12,16,22H,4,13-14H2,1-3H3,(H,23,26)(H,24,25);1H/t16-;/m1./s1.
What are the key properties of N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride has a molecular weight of 421.99 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride is sourced from PubChem (CID 120651172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).