tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene

C29H36N2O3S — CID 156652708

IUPACtert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene
SMILESCCN(CC(=O)Nc1ccc(SCc2ccccc2)cc1)C(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C22H28N2O3S.C7H8/c1-5-24(21(26)27-22(2,3)4)15-20(25)23-18-11-13-19(14-12-18)28-16-17-9-7-6-8-10-17;1-7-5-3-2-4-6-7/h6-14H,5,15-16H2,1-4H3,(H,23,25);2-6H,1H3
InChIKeyPDEAEUQIVIDAEC-UHFFFAOYSA-N
MW492.69 g/mol
LogP7.17
Rot. Bonds7

About tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene

tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene (PubChem CID 156652708) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene.

Molecular Properties

Compound Nametert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene
PubChem CID156652708
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Nametert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene
SMILESCCN(CC(=O)Nc1ccc(SCc2ccccc2)cc1)C(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C22H28N2O3S.C7H8/c1-5-24(21(26)27-22(2,3)4)15-20(25)23-18-11-13-19(14-12-18)28-16-17-9-7-6-8-10-17;1-7-5-3-2-4-6-7/h6-14H,5,15-16H2,1-4H3,(H,23,25);2-6H,1H3
InChIKeyPDEAEUQIVIDAEC-UHFFFAOYSA-N
XLogP7.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene
CID 156652823
N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene
CID 156652583
tert-butyl N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-ethylcarbamate
CID 164573575
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589454
(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide
CID 167593912
2-phenylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1332250
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
1-benzylsulfanyl-4-methylbenzene
CID 10940369
2-(N-benzylanilino)-N-(4-methylphenyl)acetamide
CID 109007221
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2-(3-methylphenyl)acetamide
CID 71985828
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene?
The IUPAC name of tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene (CID 156652708) is tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene.
What is the SMILES notation for tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene?
The canonical SMILES for tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene is CCN(CC(=O)Nc1ccc(SCc2ccccc2)cc1)C(=O)OC(C)(C)C.Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene?
The InChIKey is PDEAEUQIVIDAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S.C7H8/c1-5-24(21(26)27-22(2,3)4)15-20(25)23-18-11-13-19(14-12-18)28-16-17-9-7-6-8-10-17;1-7-5-3-2-4-6-7/h6-14H,5,15-16H2,1-4H3,(H,23,25);2-6H,1H3.
What are the key properties of tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene?
tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene has a molecular weight of 492.69 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene is sourced from PubChem (CID 156652708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).