1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea

C21H28N4O6S2 — CID 24965099

IUPAC1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C21H28N4O6S2/c1-16-8-6-10-18(14-16)32(28,29)24-20(26)22-12-4-3-5-13-23-21(27)25-33(30,31)19-11-7-9-17(2)15-19/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyXLPYVOTWAZIVLA-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.15
Rot. Bonds10

About 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea

1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea (PubChem CID 24965099) has the molecular formula C21H28N4O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea
PubChem CID24965099
Molecular FormulaC21H28N4O6S2
Molecular Weight496.61 g/mol
Exact Mass496.15
IUPAC Name1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C21H28N4O6S2/c1-16-8-6-10-18(14-16)32(28,29)24-20(26)22-12-4-3-5-13-23-21(27)25-33(30,31)19-11-7-9-17(2)15-19/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyXLPYVOTWAZIVLA-UHFFFAOYSA-N
XLogP2.15
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea (CID 24965099) is 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea is Cc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea?
The InChIKey is XLPYVOTWAZIVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S2/c1-16-8-6-10-18(14-16)32(28,29)24-20(26)22-12-4-3-5-13-23-21(27)25-33(30,31)19-11-7-9-17(2)15-19/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea?
1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea has a molecular weight of 496.61 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfonyl-3-[5-[(3-methylphenyl)sulfonylcarbamoylamino]pentyl]urea is sourced from PubChem (CID 24965099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).