1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea

C20H22Cl2N4O6S2 — CID 24968648

IUPAC1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea
SMILESO=C(NCC/C=C/CCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H22Cl2N4O6S2/c21-15-7-5-9-17(13-15)33(29,30)25-19(27)23-11-3-1-2-4-12-24-20(28)26-34(31,32)18-10-6-8-16(22)14-18/h1-2,5-10,13-14H,3-4,11-12H2,(H2,23,25,27)(H2,24,26,28)/b2-1+
InChIKeyOJSHRJMPZHUZLM-OWOJBTEDSA-N
MW549.46 g/mol
LogP3.01
Rot. Bonds10

About 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea

1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea (PubChem CID 24968648) has the molecular formula C20H22Cl2N4O6S2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea
PubChem CID24968648
Molecular FormulaC20H22Cl2N4O6S2
Molecular Weight549.46 g/mol
Exact Mass548.04
IUPAC Name1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea
SMILESO=C(NCC/C=C/CCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H22Cl2N4O6S2/c21-15-7-5-9-17(13-15)33(29,30)25-19(27)23-11-3-1-2-4-12-24-20(28)26-34(31,32)18-10-6-8-16(22)14-18/h1-2,5-10,13-14H,3-4,11-12H2,(H2,23,25,27)(H2,24,26,28)/b2-1+
InChIKeyOJSHRJMPZHUZLM-OWOJBTEDSA-N
XLogP3.01
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea (CID 24968648) is 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea is O=C(NCC/C=C/CCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea?
The InChIKey is OJSHRJMPZHUZLM-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H22Cl2N4O6S2/c21-15-7-5-9-17(13-15)33(29,30)25-19(27)23-11-3-1-2-4-12-24-20(28)26-34(31,32)18-10-6-8-16(22)14-18/h1-2,5-10,13-14H,3-4,11-12H2,(H2,23,25,27)(H2,24,26,28)/b2-1+.
What are the key properties of 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea?
1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea has a molecular weight of 549.46 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-3-[(E)-6-[(3-chlorophenyl)sulfonylcarbamoylamino]hex-3-enyl]urea is sourced from PubChem (CID 24968648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).