1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea

C13H20FN3O3S — CID 107326246

IUPAC1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C13H20FN3O3S/c1-4-5-6-16-13(18)17-21(19,20)12-8(2)7-10(14)11(15)9(12)3/h7H,4-6,15H2,1-3H3,(H2,16,17,18)
InChIKeyPRFBGESKPHCQLL-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.81
Rot. Bonds5

About 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea

1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea (PubChem CID 107326246) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea.

Molecular Properties

Compound Name1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea
PubChem CID107326246
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C13H20FN3O3S/c1-4-5-6-16-13(18)17-21(19,20)12-8(2)7-10(14)11(15)9(12)3/h7H,4-6,15H2,1-3H3,(H2,16,17,18)
InChIKeyPRFBGESKPHCQLL-UHFFFAOYSA-N
XLogP1.81
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea?
The IUPAC name of 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea (CID 107326246) is 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea.
What is the SMILES notation for 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea?
The canonical SMILES for 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea is CCCCNC(=O)NS(=O)(=O)c1c(C)cc(F)c(N)c1C.
What is the InChIKey of 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea?
The InChIKey is PRFBGESKPHCQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-4-5-6-16-13(18)17-21(19,20)12-8(2)7-10(14)11(15)9(12)3/h7H,4-6,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea?
1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea has a molecular weight of 317.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-butylurea is sourced from PubChem (CID 107326246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).