1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea

C18H22N2O5S2 — CID 157413928

IUPAC1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
SMILESCc1ccc(S(=O)(=O)CCCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-14-4-8-16(9-5-14)26(22,23)13-3-12-19-18(21)20-27(24,25)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyBOPOZXASGSUNLL-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.16
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea

1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea (PubChem CID 157413928) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
PubChem CID157413928
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
SMILESCc1ccc(S(=O)(=O)CCCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-14-4-8-16(9-5-14)26(22,23)13-3-12-19-18(21)20-27(24,25)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyBOPOZXASGSUNLL-UHFFFAOYSA-N
XLogP2.16
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea (CID 157413928) is 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea is Cc1ccc(S(=O)(=O)CCCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea?
The InChIKey is BOPOZXASGSUNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-14-4-8-16(9-5-14)26(22,23)13-3-12-19-18(21)20-27(24,25)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea?
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea has a molecular weight of 410.52 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea is sourced from PubChem (CID 157413928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).