1-(4-ethynylphenyl)sulfonyl-3-phenylurea

C15H12N2O3S — CID 10637940

IUPAC1-(4-ethynylphenyl)sulfonyl-3-phenylurea
SMILESC#Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C15H12N2O3S/c1-2-12-8-10-14(11-9-12)21(19,20)17-15(18)16-13-6-4-3-5-7-13/h1,3-11H,(H2,16,17,18)
InChIKeyMNYODOURDCENAM-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.18
Rot. Bonds3

About 1-(4-ethynylphenyl)sulfonyl-3-phenylurea

1-(4-ethynylphenyl)sulfonyl-3-phenylurea (PubChem CID 10637940) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)sulfonyl-3-phenylurea.

Molecular Properties

Compound Name1-(4-ethynylphenyl)sulfonyl-3-phenylurea
PubChem CID10637940
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name1-(4-ethynylphenyl)sulfonyl-3-phenylurea
SMILESC#Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C15H12N2O3S/c1-2-12-8-10-14(11-9-12)21(19,20)17-15(18)16-13-6-4-3-5-7-13/h1,3-11H,(H2,16,17,18)
InChIKeyMNYODOURDCENAM-UHFFFAOYSA-N
XLogP2.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)sulfonyl-3-phenylurea?
The IUPAC name of 1-(4-ethynylphenyl)sulfonyl-3-phenylurea (CID 10637940) is 1-(4-ethynylphenyl)sulfonyl-3-phenylurea.
What is the SMILES notation for 1-(4-ethynylphenyl)sulfonyl-3-phenylurea?
The canonical SMILES for 1-(4-ethynylphenyl)sulfonyl-3-phenylurea is C#Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)sulfonyl-3-phenylurea?
The InChIKey is MNYODOURDCENAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-2-12-8-10-14(11-9-12)21(19,20)17-15(18)16-13-6-4-3-5-7-13/h1,3-11H,(H2,16,17,18).
What are the key properties of 1-(4-ethynylphenyl)sulfonyl-3-phenylurea?
1-(4-ethynylphenyl)sulfonyl-3-phenylurea has a molecular weight of 300.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)sulfonyl-3-phenylurea is sourced from PubChem (CID 10637940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).