[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate

C36H34N4O8S2 — CID 155661533

IUPAC[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2ccc(NC(=O)NCc3cccc(CNC(=O)Nc4ccc(OS(=O)(=O)c5cccc(C)c5)cc4)c3)cc2)c1
InChIInChI=1S/C36H34N4O8S2/c1-25-6-3-10-33(20-25)49(43,44)47-31-16-12-29(13-17-31)39-35(41)37-23-27-8-5-9-28(22-27)24-38-36(42)40-30-14-18-32(19-15-30)48-50(45,46)34-11-4-7-26(2)21-34/h3-22H,23-24H2,1-2H3,(H2,37,39,41)(H2,38,40,42)
InChIKeyOKHZOFYAUDNVBT-UHFFFAOYSA-N
MW714.82 g/mol
LogP6.48
Rot. Bonds12

About [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate

[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate (PubChem CID 155661533) has the molecular formula C36H34N4O8S2 and a molecular weight of 714.82 g/mol. Its IUPAC name is [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate
PubChem CID155661533
Molecular FormulaC36H34N4O8S2
Molecular Weight714.82 g/mol
Exact Mass714.18
IUPAC Name[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2ccc(NC(=O)NCc3cccc(CNC(=O)Nc4ccc(OS(=O)(=O)c5cccc(C)c5)cc4)c3)cc2)c1
InChIInChI=1S/C36H34N4O8S2/c1-25-6-3-10-33(20-25)49(43,44)47-31-16-12-29(13-17-31)39-35(41)37-23-27-8-5-9-28(22-27)24-38-36(42)40-30-14-18-32(19-15-30)48-50(45,46)34-11-4-7-26(2)21-34/h3-22H,23-24H2,1-2H3,(H2,37,39,41)(H2,38,40,42)
InChIKeyOKHZOFYAUDNVBT-UHFFFAOYSA-N
XLogP6.48
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 56.48
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

[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate?
The IUPAC name of [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate (CID 155661533) is [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate.
What is the SMILES notation for [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate?
The canonical SMILES for [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate is Cc1cccc(S(=O)(=O)Oc2ccc(NC(=O)NCc3cccc(CNC(=O)Nc4ccc(OS(=O)(=O)c5cccc(C)c5)cc4)c3)cc2)c1.
What is the InChIKey of [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate?
The InChIKey is OKHZOFYAUDNVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O8S2/c1-25-6-3-10-33(20-25)49(43,44)47-31-16-12-29(13-17-31)39-35(41)37-23-27-8-5-9-28(22-27)24-38-36(42)40-30-14-18-32(19-15-30)48-50(45,46)34-11-4-7-26(2)21-34/h3-22H,23-24H2,1-2H3,(H2,37,39,41)(H2,38,40,42).
What are the key properties of [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate?
[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate has a molecular weight of 714.82 g/mol, XLogP of 6.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate is sourced from PubChem (CID 155661533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).