2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate

C12H16BrClN2O4S — CID 75510661

IUPAC2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN(c1ccc(Br)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H16BrClN2O4S/c1-15(2)12(17)20-7-6-16(21(3,18)19)11-5-4-9(13)8-10(11)14/h4-5,8H,6-7H2,1-3H3
InChIKeyBAVDYXVJCMFUIM-UHFFFAOYSA-N
MW399.69 g/mol
LogP2.57
Rot. Bonds5

About 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate

2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate (PubChem CID 75510661) has the molecular formula C12H16BrClN2O4S and a molecular weight of 399.69 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate
PubChem CID75510661
Molecular FormulaC12H16BrClN2O4S
Molecular Weight399.69 g/mol
Exact Mass397.97
IUPAC Name2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN(c1ccc(Br)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H16BrClN2O4S/c1-15(2)12(17)20-7-6-16(21(3,18)19)11-5-4-9(13)8-10(11)14/h4-5,8H,6-7H2,1-3H3
InChIKeyBAVDYXVJCMFUIM-UHFFFAOYSA-N
XLogP2.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.69
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate (CID 75510661) is 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCN(c1ccc(Br)cc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate?
The InChIKey is BAVDYXVJCMFUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O4S/c1-15(2)12(17)20-7-6-16(21(3,18)19)11-5-4-9(13)8-10(11)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate?
2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate has a molecular weight of 399.69 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-N-methylsulfonylanilino)ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 75510661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).