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

C12H18FN3O3S — CID 107326251

IUPAC1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NC(=O)NC(C)C
InChIInChI=1S/C12H18FN3O3S/c1-6(2)15-12(17)16-20(18,19)11-7(3)5-9(13)10(14)8(11)4/h5-6H,14H2,1-4H3,(H2,15,16,17)
InChIKeyAFGCMWCMDKDGBO-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.42
Rot. Bonds3

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

1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea (PubChem CID 107326251) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea
PubChem CID107326251
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NC(=O)NC(C)C
InChIInChI=1S/C12H18FN3O3S/c1-6(2)15-12(17)16-20(18,19)11-7(3)5-9(13)10(14)8(11)4/h5-6H,14H2,1-4H3,(H2,15,16,17)
InChIKeyAFGCMWCMDKDGBO-UHFFFAOYSA-N
XLogP1.42
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-ylurea?
The IUPAC name of 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea (CID 107326251) is 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea is Cc1cc(F)c(N)c(C)c1S(=O)(=O)NC(=O)NC(C)C.
What is the InChIKey of 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea?
The InChIKey is AFGCMWCMDKDGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-6(2)15-12(17)16-20(18,19)11-7(3)5-9(13)10(14)8(11)4/h5-6H,14H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea?
1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-propan-2-ylurea has a molecular weight of 303.36 g/mol, XLogP of 1.42, 3 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-propan-2-ylurea is sourced from PubChem (CID 107326251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).