1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea

C23H32N4O6S2 — CID 24965450

IUPAC1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C23H32N4O6S2/c1-18-10-8-12-20(16-18)34(30,31)26-22(28)24-14-6-4-3-5-7-15-25-23(29)27-35(32,33)21-13-9-11-19(2)17-21/h8-13,16-17H,3-7,14-15H2,1-2H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyAZJGRTIUYUMPSR-UHFFFAOYSA-N
MW524.67 g/mol
LogP2.93
Rot. Bonds12

About 1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea

1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea (PubChem CID 24965450) has the molecular formula C23H32N4O6S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea
PubChem CID24965450
Molecular FormulaC23H32N4O6S2
Molecular Weight524.67 g/mol
Exact Mass524.18
IUPAC Name1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C23H32N4O6S2/c1-18-10-8-12-20(16-18)34(30,31)26-22(28)24-14-6-4-3-5-7-15-25-23(29)27-35(32,33)21-13-9-11-19(2)17-21/h8-13,16-17H,3-7,14-15H2,1-2H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyAZJGRTIUYUMPSR-UHFFFAOYSA-N
XLogP2.93
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 52.93
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-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea (CID 24965450) is 1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea is Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea?
The InChIKey is AZJGRTIUYUMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S2/c1-18-10-8-12-20(16-18)34(30,31)26-22(28)24-14-6-4-3-5-7-15-25-23(29)27-35(32,33)21-13-9-11-19(2)17-21/h8-13,16-17H,3-7,14-15H2,1-2H3,(H2,24,26,28)(H2,25,27,29).
What are the key properties of 1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea?
1-(3-methylphenyl)sulfonyl-3-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea has a molecular weight of 524.67 g/mol, XLogP of 2.93, 12 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-[7-[(3-methylphenyl)sulfonylcarbamoylamino]heptyl]urea is sourced from PubChem (CID 24965450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).