1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea

C11H15N3O3S — CID 116646414

IUPAC1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea
SMILESNc1ccccc1CS(=O)(=O)NC(=O)NC1CC1
InChIInChI=1S/C11H15N3O3S/c12-10-4-2-1-3-8(10)7-18(16,17)14-11(15)13-9-5-6-9/h1-4,9H,5-7,12H2,(H2,13,14,15)
InChIKeyIMRISVAJUBCZMV-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.56
Rot. Bonds4

About 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea

1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea (PubChem CID 116646414) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea
PubChem CID116646414
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea
SMILESNc1ccccc1CS(=O)(=O)NC(=O)NC1CC1
InChIInChI=1S/C11H15N3O3S/c12-10-4-2-1-3-8(10)7-18(16,17)14-11(15)13-9-5-6-9/h1-4,9H,5-7,12H2,(H2,13,14,15)
InChIKeyIMRISVAJUBCZMV-UHFFFAOYSA-N
XLogP0.56
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.56
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

2-[(2-aminophenyl)methylsulfonylamino]acetamide
CID 62021826
methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate
CID 62021871
2-(2-aminophenyl)-N-(thian-4-yl)acetamide
CID 115753416
2-(2-aminophenyl)sulfanyl-N-(cyclopropylcarbamoyl)acetamide
CID 43249110
1-(2-aminophenyl)-N-(2,6-dimethylpiperidin-1-yl)methanesulfonamide
CID 83013302
1-[(2-aminophenyl)methyl]-3-cyclopropyl-1-propan-2-ylurea
CID 62700033
1-(2-aminophenyl)-N-ethylmethanesulfonamide
CID 62021443
2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide
CID 106343817
3-(2-aminophenyl)-N-(1-cyclopropylsulfonylpiperidin-4-yl)propanamide
CID 120611650
3-(2-aminophenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 120608479
3-(2-aminophenyl)-N-[4-(trifluoromethyl)cyclohexyl]propanamide
CID 120608522
4-[3-(2-aminophenyl)propanoylamino]cyclohexane-1-carboxamide
CID 107272785

Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea?
The IUPAC name of 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea (CID 116646414) is 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea?
The canonical SMILES for 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea is Nc1ccccc1CS(=O)(=O)NC(=O)NC1CC1.
What is the InChIKey of 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea?
The InChIKey is IMRISVAJUBCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c12-10-4-2-1-3-8(10)7-18(16,17)14-11(15)13-9-5-6-9/h1-4,9H,5-7,12H2,(H2,13,14,15).
What are the key properties of 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea?
1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea has a molecular weight of 269.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-aminophenyl)methylsulfonyl]-3-cyclopropylurea is sourced from PubChem (CID 116646414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).