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

C12H19N3O3S — CID 116646369

IUPAC1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1cc(N)cc(S(=O)(=O)NC(=O)NC(C)C)c1C
InChIInChI=1S/C12H19N3O3S/c1-7(2)14-12(16)15-19(17,18)11-6-10(13)5-8(3)9(11)4/h5-7H,13H2,1-4H3,(H2,14,15,16)
InChIKeyHANRWAQKTHOYNQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.28
Rot. Bonds3

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

1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea (PubChem CID 116646369) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea
PubChem CID116646369
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1cc(N)cc(S(=O)(=O)NC(=O)NC(C)C)c1C
InChIInChI=1S/C12H19N3O3S/c1-7(2)14-12(16)15-19(17,18)11-6-10(13)5-8(3)9(11)4/h5-7H,13H2,1-4H3,(H2,14,15,16)
InChIKeyHANRWAQKTHOYNQ-UHFFFAOYSA-N
XLogP1.28
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.28
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-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 106505453
1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646344
1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646346
5-amino-N-(2-hydroxypropyl)-2,3-dimethylbenzenesulfonamide
CID 43498713
1-[(4-amino-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 142675963
methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate
CID 116646350
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
CID 116646379
1-[(4-methyl-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 91248865
5-amino-N-(2-hydroxy-4-methylpentyl)-2,3-dimethylbenzenesulfonamide
CID 107150811
3-[(5-amino-2,3-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106165001
5-amino-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dimethylbenzenesulfonamide
CID 106348013
5-amino-N-(4-hydroxypentyl)-2,3-dimethylbenzenesulfonamide
CID 106119263

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea (CID 116646369) is 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea is Cc1cc(N)cc(S(=O)(=O)NC(=O)NC(C)C)c1C.
What is the InChIKey of 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea?
The InChIKey is HANRWAQKTHOYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7(2)14-12(16)15-19(17,18)11-6-10(13)5-8(3)9(11)4/h5-7H,13H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea?
1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea has a molecular weight of 285.37 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 116646369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).