1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea

C18H20Cl2N4O6S2 — CID 44587601

IUPAC1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea
SMILESO=C(NCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H20Cl2N4O6S2/c19-13-5-3-7-15(11-13)31(27,28)23-17(25)21-9-1-2-10-22-18(26)24-32(29,30)16-8-4-6-14(20)12-16/h3-8,11-12H,1-2,9-10H2,(H2,21,23,25)(H2,22,24,26)
InChIKeyOJNQWDISEJKSNW-UHFFFAOYSA-N
MW523.42 g/mol
LogP2.45
Rot. Bonds9

About 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea

1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea (PubChem CID 44587601) has the molecular formula C18H20Cl2N4O6S2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea
PubChem CID44587601
Molecular FormulaC18H20Cl2N4O6S2
Molecular Weight523.42 g/mol
Exact Mass522.02
IUPAC Name1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea
SMILESO=C(NCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H20Cl2N4O6S2/c19-13-5-3-7-15(11-13)31(27,28)23-17(25)21-9-1-2-10-22-18(26)24-32(29,30)16-8-4-6-14(20)12-16/h3-8,11-12H,1-2,9-10H2,(H2,21,23,25)(H2,22,24,26)
InChIKeyOJNQWDISEJKSNW-UHFFFAOYSA-N
XLogP2.45
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]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-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea (CID 44587601) is 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea is O=C(NCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea?
The InChIKey is OJNQWDISEJKSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O6S2/c19-13-5-3-7-15(11-13)31(27,28)23-17(25)21-9-1-2-10-22-18(26)24-32(29,30)16-8-4-6-14(20)12-16/h3-8,11-12H,1-2,9-10H2,(H2,21,23,25)(H2,22,24,26).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea?
1-(3-chlorophenyl)sulfonyl-3-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea has a molecular weight of 523.42 g/mol, XLogP of 2.45, 9 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-[4-[(3-chlorophenyl)sulfonylcarbamoylamino]butyl]urea is sourced from PubChem (CID 44587601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).