1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea

C24H34N4O6S2 — CID 24965449

IUPAC1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C24H34N4O6S2/c1-19-11-9-13-21(17-19)35(31,32)27-23(29)25-15-7-5-3-4-6-8-16-26-24(30)28-36(33,34)22-14-10-12-20(2)18-22/h9-14,17-18H,3-8,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyROAGQPAWIYOWGC-UHFFFAOYSA-N
MW538.69 g/mol
LogP3.32
Rot. Bonds13

About 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea

1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea (PubChem CID 24965449) has the molecular formula C24H34N4O6S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea
PubChem CID24965449
Molecular FormulaC24H34N4O6S2
Molecular Weight538.69 g/mol
Exact Mass538.19
IUPAC Name1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C24H34N4O6S2/c1-19-11-9-13-21(17-19)35(31,32)27-23(29)25-15-7-5-3-4-6-8-16-26-24(30)28-36(33,34)22-14-10-12-20(2)18-22/h9-14,17-18H,3-8,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyROAGQPAWIYOWGC-UHFFFAOYSA-N
XLogP3.32
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea (CID 24965449) is 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea is Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea?
The InChIKey is ROAGQPAWIYOWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6S2/c1-19-11-9-13-21(17-19)35(31,32)27-23(29)25-15-7-5-3-4-6-8-16-26-24(30)28-36(33,34)22-14-10-12-20(2)18-22/h9-14,17-18H,3-8,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea?
1-(3-methylphenyl)sulfonyl-3-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea has a molecular weight of 538.69 g/mol, XLogP of 3.32, 13 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-[8-[(3-methylphenyl)sulfonylcarbamoylamino]octyl]urea is sourced from PubChem (CID 24965449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).