1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea

C13H19F2N3O3S — CID 113072449

IUPAC1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(c1c(F)cccc1F)S(C)(=O)=O
InChIInChI=1S/C13H19F2N3O3S/c1-9(2)17-13(19)16-7-8-18(22(3,20)21)12-10(14)5-4-6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19)
InChIKeyGUNNXRYLSRTRHJ-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.44
Rot. Bonds6

About 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea

1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea (PubChem CID 113072449) has the molecular formula C13H19F2N3O3S and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
PubChem CID113072449
Molecular FormulaC13H19F2N3O3S
Molecular Weight335.38 g/mol
Exact Mass335.11
IUPAC Name1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(c1c(F)cccc1F)S(C)(=O)=O
InChIInChI=1S/C13H19F2N3O3S/c1-9(2)17-13(19)16-7-8-18(22(3,20)21)12-10(14)5-4-6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19)
InChIKeyGUNNXRYLSRTRHJ-UHFFFAOYSA-N
XLogP1.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113069707
N-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]propanamide
CID 113072400
1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070206
N-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]furan-2-carboxamide
CID 113072410
N-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-2-(3-fluorophenyl)acetamide
CID 113072438
1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113072346
ethyl 2-[methylsulfonyl-[2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 113072144
1-[2-(4-ethoxy-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070637
N-[2-(2,6-dimethyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113069028
N-butan-2-yl-2-(2,6-difluoro-N-methylsulfonylanilino)acetamide
CID 113157561
3-(2,6-difluoro-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 113147109
3-(2,6-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 113147115

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea (CID 113072449) is 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCN(c1c(F)cccc1F)S(C)(=O)=O.
What is the InChIKey of 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The InChIKey is GUNNXRYLSRTRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O3S/c1-9(2)17-13(19)16-7-8-18(22(3,20)21)12-10(14)5-4-6-11(12)15/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea has a molecular weight of 335.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 113072449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).