1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea

C29H28N2O5S2 — CID 175922236

IUPAC1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea
SMILESCCc1ccc(S(=O)(=O)c2cccc(NC(=O)Nc3cccc(S(=O)(=O)c4ccc(CC)cc4)c3)c2)cc1
InChIInChI=1S/C29H28N2O5S2/c1-3-21-11-15-25(16-12-21)37(33,34)27-9-5-7-23(19-27)30-29(32)31-24-8-6-10-28(20-24)38(35,36)26-17-13-22(4-2)14-18-26/h5-20H,3-4H2,1-2H3,(H2,30,31,32)
InChIKeyGHUDXPKICQGWCP-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.12
Rot. Bonds8

About 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea

1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea (PubChem CID 175922236) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea
PubChem CID175922236
Molecular FormulaC29H28N2O5S2
Molecular Weight548.69 g/mol
Exact Mass548.14
IUPAC Name1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea
SMILESCCc1ccc(S(=O)(=O)c2cccc(NC(=O)Nc3cccc(S(=O)(=O)c4ccc(CC)cc4)c3)c2)cc1
InChIInChI=1S/C29H28N2O5S2/c1-3-21-11-15-25(16-12-21)37(33,34)27-9-5-7-23(19-27)30-29(32)31-24-8-6-10-28(20-24)38(35,36)26-17-13-22(4-2)14-18-26/h5-20H,3-4H2,1-2H3,(H2,30,31,32)
InChIKeyGHUDXPKICQGWCP-UHFFFAOYSA-N
XLogP6.12
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea?
The IUPAC name of 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea (CID 175922236) is 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea.
What is the SMILES notation for 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea?
The canonical SMILES for 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea is CCc1ccc(S(=O)(=O)c2cccc(NC(=O)Nc3cccc(S(=O)(=O)c4ccc(CC)cc4)c3)c2)cc1.
What is the InChIKey of 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea?
The InChIKey is GHUDXPKICQGWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-3-21-11-15-25(16-12-21)37(33,34)27-9-5-7-23(19-27)30-29(32)31-24-8-6-10-28(20-24)38(35,36)26-17-13-22(4-2)14-18-26/h5-20H,3-4H2,1-2H3,(H2,30,31,32).
What are the key properties of 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea?
1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea has a molecular weight of 548.69 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea is sourced from PubChem (CID 175922236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).