1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C17H15IN4O3S — CID 135222694

IUPAC1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H15IN4O3S/c18-13-2-1-3-16(8-13)26(24,25)15-6-4-14(5-7-15)22-17(23)19-9-12-10-20-21-11-12/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23)
InChIKeyURWYPHDYWOCPJU-UHFFFAOYSA-N
MW482.30 g/mol
LogP3.17
Rot. Bonds5

About 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135222694) has the molecular formula C17H15IN4O3S and a molecular weight of 482.30 g/mol. Its IUPAC name is 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135222694
Molecular FormulaC17H15IN4O3S
Molecular Weight482.30 g/mol
Exact Mass481.99
IUPAC Name1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H15IN4O3S/c18-13-2-1-3-16(8-13)26(24,25)15-6-4-14(5-7-15)22-17(23)19-9-12-10-20-21-11-12/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23)
InChIKeyURWYPHDYWOCPJU-UHFFFAOYSA-N
XLogP3.17
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135222694) is 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(I)c2)cc1.
What is the InChIKey of 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is URWYPHDYWOCPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN4O3S/c18-13-2-1-3-16(8-13)26(24,25)15-6-4-14(5-7-15)22-17(23)19-9-12-10-20-21-11-12/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23).
What are the key properties of 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 482.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135222694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).