[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate

C36H34N4O8S2 — CID 155661513

IUPAC[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
SMILESO=C(NCc1cccc(CNC(=O)Nc2cccc(OS(=O)(=O)Cc3ccccc3)c2)c1)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C36H34N4O8S2/c41-35(39-31-16-8-18-33(21-31)47-49(43,44)25-27-10-3-1-4-11-27)37-23-29-14-7-15-30(20-29)24-38-36(42)40-32-17-9-19-34(22-32)48-50(45,46)26-28-12-5-2-6-13-28/h1-22H,23-26H2,(H2,37,39,41)(H2,38,40,42)
InChIKeyWVOZSWILGGDXBQ-UHFFFAOYSA-N
MW714.82 g/mol
LogP6.15
Rot. Bonds14

About [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate

[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate (PubChem CID 155661513) has the molecular formula C36H34N4O8S2 and a molecular weight of 714.82 g/mol. Its IUPAC name is [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
PubChem CID155661513
Molecular FormulaC36H34N4O8S2
Molecular Weight714.82 g/mol
Exact Mass714.18
IUPAC Name[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
SMILESO=C(NCc1cccc(CNC(=O)Nc2cccc(OS(=O)(=O)Cc3ccccc3)c2)c1)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C36H34N4O8S2/c41-35(39-31-16-8-18-33(21-31)47-49(43,44)25-27-10-3-1-4-11-27)37-23-29-14-7-15-30(20-29)24-38-36(42)40-32-17-9-19-34(22-32)48-50(45,46)26-28-12-5-2-6-13-28/h1-22H,23-26H2,(H2,37,39,41)(H2,38,40,42)
InChIKeyWVOZSWILGGDXBQ-UHFFFAOYSA-N
XLogP6.15
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
CID 155234947
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
1-benzyl-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616101
1-(3-methoxyphenyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
CID 55483301
[3-[(3-fluorophenyl)methylcarbamoylamino]phenyl] hypochlorite
CID 142259796
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
[3-[(3-fluorophenyl)methylcarbamoylamino]phenyl] acetate
CID 108865379
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate?
The IUPAC name of [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate (CID 155661513) is [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate.
What is the SMILES notation for [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate?
The canonical SMILES for [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate is O=C(NCc1cccc(CNC(=O)Nc2cccc(OS(=O)(=O)Cc3ccccc3)c2)c1)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate?
The InChIKey is WVOZSWILGGDXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O8S2/c41-35(39-31-16-8-18-33(21-31)47-49(43,44)25-27-10-3-1-4-11-27)37-23-29-14-7-15-30(20-29)24-38-36(42)40-32-17-9-19-34(22-32)48-50(45,46)26-28-12-5-2-6-13-28/h1-22H,23-26H2,(H2,37,39,41)(H2,38,40,42).
What are the key properties of [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate?
[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate has a molecular weight of 714.82 g/mol, XLogP of 6.15, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate is sourced from PubChem (CID 155661513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).