1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea

C13H21N3O3S — CID 106505453

IUPAC1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC(=O)NC(C)C)c1C
InChIInChI=1S/C13H21N3O3S/c1-7(2)15-13(17)16-20(18,19)12-9(4)8(3)6-11(14)10(12)5/h6-7H,14H2,1-5H3,(H2,15,16,17)
InChIKeyRABDERNXNLRFGN-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.59
Rot. Bonds3

About 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea

1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea (PubChem CID 106505453) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea
PubChem CID106505453
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC(=O)NC(C)C)c1C
InChIInChI=1S/C13H21N3O3S/c1-7(2)15-13(17)16-20(18,19)12-9(4)8(3)6-11(14)10(12)5/h6-7H,14H2,1-5H3,(H2,15,16,17)
InChIKeyRABDERNXNLRFGN-UHFFFAOYSA-N
XLogP1.59
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.59
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-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646369
1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646346
1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646344
3-amino-2,5,6-trimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106503730
3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505014
3-amino-N-(1-cyclobutylethyl)-2,5,6-trimethylbenzenesulfonamide
CID 106505416
2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea
CID 106505300
3-amino-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106503553
3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide
CID 107213471
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
CID 116646379
3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505256
2,3,5,6-tetramethyl-N-propan-2-ylbenzenesulfonamide
CID 6463266

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea (CID 106505453) is 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea is Cc1cc(N)c(C)c(S(=O)(=O)NC(=O)NC(C)C)c1C.
What is the InChIKey of 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea?
The InChIKey is RABDERNXNLRFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-7(2)15-13(17)16-20(18,19)12-9(4)8(3)6-11(14)10(12)5/h6-7H,14H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea?
1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea has a molecular weight of 299.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 106505453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).