1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea

C12H17N3O3S — CID 116646439

IUPAC1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea
SMILESCc1cc(S(=O)(=O)NC(=O)NC2CC2)cc(N)c1C
InChIInChI=1S/C12H17N3O3S/c1-7-5-10(6-11(13)8(7)2)19(17,18)15-12(16)14-9-3-4-9/h5-6,9H,3-4,13H2,1-2H3,(H2,14,15,16)
InChIKeyNZQBXJPOYZTMOV-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.04
Rot. Bonds3

About 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea

1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea (PubChem CID 116646439) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea.

Molecular Properties

Compound Name1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea
PubChem CID116646439
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea
SMILESCc1cc(S(=O)(=O)NC(=O)NC2CC2)cc(N)c1C
InChIInChI=1S/C12H17N3O3S/c1-7-5-10(6-11(13)8(7)2)19(17,18)15-12(16)14-9-3-4-9/h5-6,9H,3-4,13H2,1-2H3,(H2,14,15,16)
InChIKeyNZQBXJPOYZTMOV-UHFFFAOYSA-N
XLogP1.04
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.04
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

3-amino-4,5-dimethyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 28545115
1-cycloheptyl-3-(3,4-dimethylphenyl)sulfonylurea
CID 154210091
3-amino-N-(cyclopentylmethyl)-4,5-dimethylbenzenesulfonamide
CID 43370956
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-cyclopropylpropanamide
CID 116792003
3-amino-4,5-dimethyl-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79351747
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea
CID 116645883
3-amino-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106503553
3-amino-N-(2-hydroxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43498714
3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
CID 106308624
1-(5-amino-3-bromo-2-fluorophenyl)sulfonyl-3-cyclopropylurea
CID 116646477
3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide
CID 62522555

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea?
The IUPAC name of 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea (CID 116646439) is 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea.
What is the SMILES notation for 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea?
The canonical SMILES for 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea is Cc1cc(S(=O)(=O)NC(=O)NC2CC2)cc(N)c1C.
What is the InChIKey of 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea?
The InChIKey is NZQBXJPOYZTMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-5-10(6-11(13)8(7)2)19(17,18)15-12(16)14-9-3-4-9/h5-6,9H,3-4,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea?
1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea has a molecular weight of 283.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4,5-dimethylphenyl)sulfonyl-3-cyclopropylurea is sourced from PubChem (CID 116646439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).