tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate

C22H28N2O3S — CID 55645999

IUPACtert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
SMILESCSc1ccc(C)c(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H28N2O3S/c1-15-10-11-18(28-6)13-19(15)20(25)23-17-9-7-8-16(12-17)14-24(5)21(26)27-22(2,3)4/h7-13H,14H2,1-6H3,(H,23,25)
InChIKeyKDPALAFWGAFQII-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.34
Rot. Bonds5

About tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate (PubChem CID 55645999) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
PubChem CID55645999
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nametert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
SMILESCSc1ccc(C)c(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H28N2O3S/c1-15-10-11-18(28-6)13-19(15)20(25)23-17-9-7-8-16(12-17)14-24(5)21(26)27-22(2,3)4/h7-13H,14H2,1-6H3,(H,23,25)
InChIKeyKDPALAFWGAFQII-UHFFFAOYSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 78866397
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
CID 55850175
tert-butyl N-methyl-N-[[3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methyl]carbamate
CID 55647075
tert-butyl N-[[3-[[3-(diethylsulfamoyl)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647421
tert-butyl N-methyl-N-[[3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]phenyl]methyl]carbamate
CID 55851321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate (CID 55645999) is tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate is CSc1ccc(C)c(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate?
The InChIKey is KDPALAFWGAFQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15-10-11-18(28-6)13-19(15)20(25)23-17-9-7-8-16(12-17)14-24(5)21(26)27-22(2,3)4/h7-13H,14H2,1-6H3,(H,23,25).
What are the key properties of tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate has a molecular weight of 400.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55645999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).