N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline

C11H14FN3O2S — CID 10199335

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIInChI=1S/C11H14FN3O2S/c1-18(16,17)10-3-2-8(12)6-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)
InChIKeyYYHDOUOUAFMQDK-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.64
Rot. Bonds4

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline (PubChem CID 10199335) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline
PubChem CID10199335
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIInChI=1S/C11H14FN3O2S/c1-18(16,17)10-3-2-8(12)6-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)
InChIKeyYYHDOUOUAFMQDK-UHFFFAOYSA-N
XLogP0.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline (CID 10199335) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline is CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline?
The InChIKey is YYHDOUOUAFMQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-18(16,17)10-3-2-8(12)6-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline has a molecular weight of 271.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline is sourced from PubChem (CID 10199335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).