[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate

C24H30N4O10S2 — CID 24963668

IUPAC[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C24H30N4O10S2/c1-17(29)37-19-9-7-11-21(15-19)39(33,34)27-23(31)25-13-5-3-4-6-14-26-24(32)28-40(35,36)22-12-8-10-20(16-22)38-18(2)30/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,25,27,31)(H2,26,28,32)
InChIKeySOFFDJZWBFPISV-UHFFFAOYSA-N
MW598.66 g/mol
LogP1.77
Rot. Bonds13

About [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate

[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate (PubChem CID 24963668) has the molecular formula C24H30N4O10S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate
PubChem CID24963668
Molecular FormulaC24H30N4O10S2
Molecular Weight598.66 g/mol
Exact Mass598.14
IUPAC Name[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C24H30N4O10S2/c1-17(29)37-19-9-7-11-21(15-19)39(33,34)27-23(31)25-13-5-3-4-6-14-26-24(32)28-40(35,36)22-12-8-10-20(16-22)38-18(2)30/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,25,27,31)(H2,26,28,32)
InChIKeySOFFDJZWBFPISV-UHFFFAOYSA-N
XLogP1.77
TPSA203.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate?
The IUPAC name of [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate (CID 24963668) is [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate.
What is the SMILES notation for [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate?
The canonical SMILES for [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate is CC(=O)Oc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(OC(C)=O)c2)c1.
What is the InChIKey of [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate?
The InChIKey is SOFFDJZWBFPISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O10S2/c1-17(29)37-19-9-7-11-21(15-19)39(33,34)27-23(31)25-13-5-3-4-6-14-26-24(32)28-40(35,36)22-12-8-10-20(16-22)38-18(2)30/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,25,27,31)(H2,26,28,32).
What are the key properties of [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate?
[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate has a molecular weight of 598.66 g/mol, XLogP of 1.77, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate is sourced from PubChem (CID 24963668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).