methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate

C12H17FN2O4S — CID 113066983

IUPACmethyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
SMILESCOC(=O)NCCN(Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C12H17FN2O4S/c1-19-12(16)14-7-8-15(20(2,17)18)9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKeyLPUXQMOIKXABFH-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.94
Rot. Bonds6

About methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate

methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate (PubChem CID 113066983) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
PubChem CID113066983
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Namemethyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
SMILESCOC(=O)NCCN(Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C12H17FN2O4S/c1-19-12(16)14-7-8-15(20(2,17)18)9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKeyLPUXQMOIKXABFH-UHFFFAOYSA-N
XLogP0.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]acetamide
CID 113066937
2-chloro-N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]benzamide
CID 113066969
N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]cyclobutanecarboxamide
CID 113066986
N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]-2-(3-methylphenyl)acetamide
CID 113066979
ethyl N-[2-[benzyl(methylsulfonyl)amino]ethyl]carbamate
CID 113066591
3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
CID 113139337
2-methyl-N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066750
N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066748
N-[2-[benzyl(methylsulfonyl)amino]ethyl]-2-fluorobenzamide
CID 113066552
N-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]-2-(3-fluorophenyl)acetamide
CID 113067077
N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]thiophene-2-sulfonamide
CID 113066996
tert-butyl N-[2-[(2-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
CID 113066925

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate (CID 113066983) is methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate is COC(=O)NCCN(Cc1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate?
The InChIKey is LPUXQMOIKXABFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-19-12(16)14-7-8-15(20(2,17)18)9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16).
What are the key properties of methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate?
methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate has a molecular weight of 304.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate is sourced from PubChem (CID 113066983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).