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

C11H17N3O3S — CID 116646346

IUPAC1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC(C)C)c(N)c1
InChIInChI=1S/C11H17N3O3S/c1-7(2)13-11(15)14-18(16,17)10-5-4-8(3)6-9(10)12/h4-7H,12H2,1-3H3,(H2,13,14,15)
InChIKeyQQRSTAAPWCSSBO-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.97
Rot. Bonds3

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

1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea (PubChem CID 116646346) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea
PubChem CID116646346
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC(C)C)c(N)c1
InChIInChI=1S/C11H17N3O3S/c1-7(2)13-11(15)14-18(16,17)10-5-4-8(3)6-9(10)12/h4-7H,12H2,1-3H3,(H2,13,14,15)
InChIKeyQQRSTAAPWCSSBO-UHFFFAOYSA-N
XLogP0.97
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646344
1-(5-amino-2,3-dimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646369
1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 106505453
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
ethyl 2-[(2-amino-4-methylphenyl)sulfonylamino]propanoate
CID 61498584
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843630
1-(2-amino-5-methylphenyl)-3-propan-2-ylurea
CID 112557564
2-amino-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43258900
2-amino-N-cyclobutyl-4-methylbenzenesulfonamide
CID 62414526
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea (CID 116646346) is 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea is Cc1ccc(S(=O)(=O)NC(=O)NC(C)C)c(N)c1.
What is the InChIKey of 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea?
The InChIKey is QQRSTAAPWCSSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(2)13-11(15)14-18(16,17)10-5-4-8(3)6-9(10)12/h4-7H,12H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea?
1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea has a molecular weight of 271.34 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 116646346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).