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

C19H22Cl2N4O6S2 — CID 24968299

IUPAC1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea
SMILESO=C(NCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H22Cl2N4O6S2/c20-14-6-4-8-16(12-14)32(28,29)24-18(26)22-10-2-1-3-11-23-19(27)25-33(30,31)17-9-5-7-15(21)13-17/h4-9,12-13H,1-3,10-11H2,(H2,22,24,26)(H2,23,25,27)
InChIKeyXAVDNDBFEDIDHP-UHFFFAOYSA-N
MW537.45 g/mol
LogP2.84
Rot. Bonds10

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

1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea (PubChem CID 24968299) has the molecular formula C19H22Cl2N4O6S2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea
PubChem CID24968299
Molecular FormulaC19H22Cl2N4O6S2
Molecular Weight537.45 g/mol
Exact Mass536.04
IUPAC Name1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea
SMILESO=C(NCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H22Cl2N4O6S2/c20-14-6-4-8-16(12-14)32(28,29)24-18(26)22-10-2-1-3-11-23-19(27)25-33(30,31)17-9-5-7-15(21)13-17/h4-9,12-13H,1-3,10-11H2,(H2,22,24,26)(H2,23,25,27)
InChIKeyXAVDNDBFEDIDHP-UHFFFAOYSA-N
XLogP2.84
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 52.84
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-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea (CID 24968299) is 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea is O=C(NCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea?
The InChIKey is XAVDNDBFEDIDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O6S2/c20-14-6-4-8-16(12-14)32(28,29)24-18(26)22-10-2-1-3-11-23-19(27)25-33(30,31)17-9-5-7-15(21)13-17/h4-9,12-13H,1-3,10-11H2,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea?
1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea has a molecular weight of 537.45 g/mol, XLogP of 2.84, 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-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea is sourced from PubChem (CID 24968299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).