methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate

C11H15BrN2O4S — CID 113071573

IUPACmethyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate
SMILESCOC(=O)NCCN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C11H15BrN2O4S/c1-18-11(15)13-6-7-14(19(2,16)17)10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H,13,15)
InChIKeyNJPIEFXQWFAPQJ-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.57
Rot. Bonds5

About methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate

methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate (PubChem CID 113071573) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate
PubChem CID113071573
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Namemethyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate
SMILESCOC(=O)NCCN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C11H15BrN2O4S/c1-18-11(15)13-6-7-14(19(2,16)17)10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H,13,15)
InChIKeyNJPIEFXQWFAPQJ-UHFFFAOYSA-N
XLogP1.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[2-(4-bromo-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113071605
3-bromo-N-[2-(N-methylsulfonylanilino)ethyl]benzamide
CID 113068437
3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide
CID 113146042
methyl N-[2-(2,6-dichloro-N-methylsulfonylanilino)ethyl]carbamate
CID 113072035
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
methyl N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069636
3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide
CID 113146057
methyl N-[2-(2-ethyl-6-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069326
4-methoxy-N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]benzamide
CID 113070434
2-methyl-N-[2-(3-methyl-N-methylsulfonylanilino)ethyl]propanamide
CID 113068604
2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30219855
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate?
The IUPAC name of methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate (CID 113071573) is methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate is COC(=O)NCCN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate?
The InChIKey is NJPIEFXQWFAPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-18-11(15)13-6-7-14(19(2,16)17)10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H,13,15).
What are the key properties of methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate?
methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate has a molecular weight of 351.22 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate is sourced from PubChem (CID 113071573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).