ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate

C12H16ClFN2O4S — CID 113070202

IUPACethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate
SMILESCCOC(=O)NCCN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H16ClFN2O4S/c1-3-20-12(17)15-6-7-16(21(2,18)19)9-4-5-11(14)10(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyYHOVTOBQRKWQDG-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.99
Rot. Bonds6

About ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate

ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate (PubChem CID 113070202) has the molecular formula C12H16ClFN2O4S and a molecular weight of 338.79 g/mol. Its IUPAC name is ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate
PubChem CID113070202
Molecular FormulaC12H16ClFN2O4S
Molecular Weight338.79 g/mol
Exact Mass338.05
IUPAC Nameethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate
SMILESCCOC(=O)NCCN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H16ClFN2O4S/c1-3-20-12(17)15-6-7-16(21(2,18)19)9-4-5-11(14)10(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyYHOVTOBQRKWQDG-UHFFFAOYSA-N
XLogP1.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[2-(4-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113068739
ethyl 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetate
CID 2219448
1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070206
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
CID 2226135
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-ethoxypropyl)acetamide
CID 126411249
N-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]acetamide
CID 113071916
N-butyl-3-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylpropanamide
CID 113144275
N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]butanamide
CID 113072460
N-(3-chloro-4-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113144245
N-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)ethyl]acetamide
CID 113070248
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132682718
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132679671

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate (CID 113070202) is ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate is CCOC(=O)NCCN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate?
The InChIKey is YHOVTOBQRKWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O4S/c1-3-20-12(17)15-6-7-16(21(2,18)19)9-4-5-11(14)10(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate?
ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate has a molecular weight of 338.79 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate is sourced from PubChem (CID 113070202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).