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

C28H34N2O3S — CID 156652823

IUPACtert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene
SMILESCN(CC(=O)Nc1ccc(SCc2ccccc2)cc1)C(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C21H26N2O3S.C7H8/c1-21(2,3)26-20(25)23(4)14-19(24)22-17-10-12-18(13-11-17)27-15-16-8-6-5-7-9-16;1-7-5-3-2-4-6-7/h5-13H,14-15H2,1-4H3,(H,22,24);2-6H,1H3
InChIKeyDTEQCWAAHGMMDQ-UHFFFAOYSA-N
MW478.66 g/mol
LogP6.78
Rot. Bonds6

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

tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene (PubChem CID 156652823) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene.

Molecular Properties

Compound Nametert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene
PubChem CID156652823
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Nametert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene
SMILESCN(CC(=O)Nc1ccc(SCc2ccccc2)cc1)C(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C21H26N2O3S.C7H8/c1-21(2,3)26-20(25)23(4)14-19(24)22-17-10-12-18(13-11-17)27-15-16-8-6-5-7-9-16;1-7-5-3-2-4-6-7/h5-13H,14-15H2,1-4H3,(H,22,24);2-6H,1H3
InChIKeyDTEQCWAAHGMMDQ-UHFFFAOYSA-N
XLogP6.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene
CID 156652708
N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene
CID 156652583
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9374645
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589454
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
2-phenylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1332250
1-benzylsulfanyl-4-methylbenzene
CID 10940369
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
phenyl N-[2-(4-bromoanilino)-2-oxoethyl]-N-methylcarbamate
CID 4714172
(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide
CID 167593912
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene?
The IUPAC name of tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene (CID 156652823) is tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene.
What is the SMILES notation for tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene?
The canonical SMILES for tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene is CN(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-methylcarbamate;toluene?
The InChIKey is DTEQCWAAHGMMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S.C7H8/c1-21(2,3)26-20(25)23(4)14-19(24)22-17-10-12-18(13-11-17)27-15-16-8-6-5-7-9-16;1-7-5-3-2-4-6-7/h5-13H,14-15H2,1-4H3,(H,22,24);2-6H,1H3.
What are the key properties of tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene?
tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene has a molecular weight of 478.66 g/mol, XLogP of 6.78, 6 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-methylcarbamate;toluene is sourced from PubChem (CID 156652823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).