1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea

C11H16FN3O3S — CID 116646344

IUPAC1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1cc(F)c(N)cc1S(=O)(=O)NC(=O)NC(C)C
InChIInChI=1S/C11H16FN3O3S/c1-6(2)14-11(16)15-19(17,18)10-5-9(13)8(12)4-7(10)3/h4-6H,13H2,1-3H3,(H2,14,15,16)
InChIKeyZMNLRARLHOPYGC-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.11
Rot. Bonds3

About 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea

1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea (PubChem CID 116646344) has the molecular formula C11H16FN3O3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
PubChem CID116646344
Molecular FormulaC11H16FN3O3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1cc(F)c(N)cc1S(=O)(=O)NC(=O)NC(C)C
InChIInChI=1S/C11H16FN3O3S/c1-6(2)14-11(16)15-19(17,18)10-5-9(13)8(12)4-7(10)3/h4-6H,13H2,1-3H3,(H2,14,15,16)
InChIKeyZMNLRARLHOPYGC-UHFFFAOYSA-N
XLogP1.11
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
CID 116646379
1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646369
1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646346
2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343847
1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 106505453
1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
CID 116646484
1-[(4-amino-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 142675963
1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea
CID 116646532
1-[(4-methyl-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 91248865
5-amino-4-fluoro-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114615093
3-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106275009
methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate
CID 116646350

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea (CID 116646344) is 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea is Cc1cc(F)c(N)cc1S(=O)(=O)NC(=O)NC(C)C.
What is the InChIKey of 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea?
The InChIKey is ZMNLRARLHOPYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O3S/c1-6(2)14-11(16)15-19(17,18)10-5-9(13)8(12)4-7(10)3/h4-6H,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea?
1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea has a molecular weight of 289.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 116646344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).