methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate

C12H17BrN2O4S — CID 113071605

IUPACmethyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
SMILESCOC(=O)NCCN(c1ccc(Br)cc1C)S(C)(=O)=O
InChIInChI=1S/C12H17BrN2O4S/c1-9-8-10(13)4-5-11(9)15(20(3,17)18)7-6-14-12(16)19-2/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChIKeyZNLYHNWDKWPDAA-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.88
Rot. Bonds5

About methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate

methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate (PubChem CID 113071605) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
PubChem CID113071605
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Namemethyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
SMILESCOC(=O)NCCN(c1ccc(Br)cc1C)S(C)(=O)=O
InChIInChI=1S/C12H17BrN2O4S/c1-9-8-10(13)4-5-11(9)15(20(3,17)18)7-6-14-12(16)19-2/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChIKeyZNLYHNWDKWPDAA-UHFFFAOYSA-N
XLogP1.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate
CID 113071573
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113068765
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113068768
N-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113070076
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]-2,2-dimethylpropanamide
CID 113068774
methyl N-[2-(2-ethyl-6-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069326
methyl N-[2-(2,6-dichloro-N-methylsulfonylanilino)ethyl]carbamate
CID 113072035
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]-2-(4-methylphenoxy)acetamide
CID 113068804
methyl N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069636
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
tert-butyl N-[2-(2,4,6-trimethyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069490
N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide
CID 113071583

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate?
The IUPAC name of methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate (CID 113071605) is methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate is COC(=O)NCCN(c1ccc(Br)cc1C)S(C)(=O)=O.
What is the InChIKey of methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate?
The InChIKey is ZNLYHNWDKWPDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-9-8-10(13)4-5-11(9)15(20(3,17)18)7-6-14-12(16)19-2/h4-5,8H,6-7H2,1-3H3,(H,14,16).
What are the key properties of methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate?
methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate has a molecular weight of 365.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate is sourced from PubChem (CID 113071605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).