1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea

C12H18FN3O3S — CID 116646484

IUPAC1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
SMILESCc1cc(F)c(S(=O)(=O)NC(=O)NC(C)(C)C)cc1N
InChIInChI=1S/C12H18FN3O3S/c1-7-5-8(13)10(6-9(7)14)20(18,19)16-11(17)15-12(2,3)4/h5-6H,14H2,1-4H3,(H2,15,16,17)
InChIKeyQKFYESBJWMXTAA-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.50
Rot. Bonds2

About 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea

1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea (PubChem CID 116646484) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea.

Molecular Properties

Compound Name1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
PubChem CID116646484
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
SMILESCc1cc(F)c(S(=O)(=O)NC(=O)NC(C)(C)C)cc1N
InChIInChI=1S/C12H18FN3O3S/c1-7-5-8(13)10(6-9(7)14)20(18,19)16-11(17)15-12(2,3)4/h5-6H,14H2,1-4H3,(H2,15,16,17)
InChIKeyQKFYESBJWMXTAA-UHFFFAOYSA-N
XLogP1.50
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.50
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-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea
CID 116646532
1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea
CID 116646538
1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea
CID 116646495
1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646344
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
CID 116646379
1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea
CID 90007961
5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106180759
5-amino-N-(2,3-dihydroxy-2-methylpropyl)-2-fluoro-4-methylbenzenesulfonamide
CID 66168567
2-[(5-amino-2-fluoro-4-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202296
1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea
CID 116646560
5-amino-N-(4-chloro-2-iodophenyl)-2-fluoro-4-methylbenzenesulfonamide
CID 107624631
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-3-ethylurea
CID 114626310

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea?
The IUPAC name of 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea (CID 116646484) is 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea.
What is the SMILES notation for 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea?
The canonical SMILES for 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea is Cc1cc(F)c(S(=O)(=O)NC(=O)NC(C)(C)C)cc1N.
What is the InChIKey of 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea?
The InChIKey is QKFYESBJWMXTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-7-5-8(13)10(6-9(7)14)20(18,19)16-11(17)15-12(2,3)4/h5-6H,14H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea?
1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea has a molecular weight of 303.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea is sourced from PubChem (CID 116646484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).