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

C22H20Cl2N4O6S2 — CID 24963320

IUPAC1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea
SMILESO=C(NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H20Cl2N4O6S2/c23-17-3-1-5-19(11-17)35(31,32)27-21(29)25-13-15-7-9-16(10-8-15)14-26-22(30)28-36(33,34)20-6-2-4-18(24)12-20/h1-12H,13-14H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyCPVYVKZUXUSZBO-UHFFFAOYSA-N
MW571.46 g/mol
LogP3.37
Rot. Bonds8

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

1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea (PubChem CID 24963320) has the molecular formula C22H20Cl2N4O6S2 and a molecular weight of 571.46 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea
PubChem CID24963320
Molecular FormulaC22H20Cl2N4O6S2
Molecular Weight571.46 g/mol
Exact Mass570.02
IUPAC Name1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea
SMILESO=C(NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H20Cl2N4O6S2/c23-17-3-1-5-19(11-17)35(31,32)27-21(29)25-13-15-7-9-16(10-8-15)14-26-22(30)28-36(33,34)20-6-2-4-18(24)12-20/h1-12H,13-14H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyCPVYVKZUXUSZBO-UHFFFAOYSA-N
XLogP3.37
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.46
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea (CID 24963320) is 1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea is O=C(NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1)NS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea?
The InChIKey is CPVYVKZUXUSZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O6S2/c23-17-3-1-5-19(11-17)35(31,32)27-21(29)25-13-15-7-9-16(10-8-15)14-26-22(30)28-36(33,34)20-6-2-4-18(24)12-20/h1-12H,13-14H2,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea?
1-(3-chlorophenyl)sulfonyl-3-[[4-[[(3-chlorophenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea has a molecular weight of 571.46 g/mol, XLogP of 3.37, 8 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]methyl]phenyl]methyl]urea is sourced from PubChem (CID 24963320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).