1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide

C13H17IN4O2S — CID 106030234

IUPAC1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCN)c(C)c1S(=O)(=O)Nc1ccccc1I
InChIInChI=1S/C13H17IN4O2S/c1-9-13(10(2)18(16-9)8-7-15)21(19,20)17-12-6-4-3-5-11(12)14/h3-6,17H,7-8,15H2,1-2H3
InChIKeyQVUCZHCJYIIBSZ-UHFFFAOYSA-N
MW420.28 g/mol
LogP1.86
Rot. Bonds5

About 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide

1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 106030234) has the molecular formula C13H17IN4O2S and a molecular weight of 420.28 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID106030234
Molecular FormulaC13H17IN4O2S
Molecular Weight420.28 g/mol
Exact Mass420.01
IUPAC Name1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCN)c(C)c1S(=O)(=O)Nc1ccccc1I
InChIInChI=1S/C13H17IN4O2S/c1-9-13(10(2)18(16-9)8-7-15)21(19,20)17-12-6-4-3-5-11(12)14/h3-6,17H,7-8,15H2,1-2H3
InChIKeyQVUCZHCJYIIBSZ-UHFFFAOYSA-N
XLogP1.86
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-3,5-dimethyl-N-(4-methyl-3-pyridinyl)pyrazole-4-sulfonamide
CID 106063148
1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106060638
1-(2-aminoethyl)-N-(cyclopentylmethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106026848
1-(2-aminoethyl)-N-(2-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106079977
N-(3-fluoro-4-pyridinyl)-1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106000415
1-(2-aminoethyl)-N-(3-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106050761
1-(2-aminoethyl)-3,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonamide
CID 106410831
N-(2,5-difluorophenyl)-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 51699026
1-(methoxymethyl)-3,5-dimethyl-N-(2-thiophen-2-ylphenyl)pyrazole-4-sulfonamide
CID 99784462
2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]phenyl]sulfanylacetamide
CID 8840935
1-ethyl-3,5-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-4-sulfonamide
CID 35764851
3-amino-N-(2-iodophenyl)-2,5,6-trimethylbenzenesulfonamide
CID 106503720

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 106030234) is 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(CCN)c(C)c1S(=O)(=O)Nc1ccccc1I.
What is the InChIKey of 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is QVUCZHCJYIIBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4O2S/c1-9-13(10(2)18(16-9)8-7-15)21(19,20)17-12-6-4-3-5-11(12)14/h3-6,17H,7-8,15H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 420.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 106030234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).