[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate

C34H30N4O8S2 — CID 155661473

IUPAC[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(NC(=O)Nc4cccc(OS(=O)(=O)c5cccc(C)c5)c4)c3)c2)c1
InChIInChI=1S/C34H30N4O8S2/c1-23-8-3-16-31(18-23)47(41,42)45-29-14-6-12-27(21-29)37-33(39)35-25-10-5-11-26(20-25)36-34(40)38-28-13-7-15-30(22-28)46-48(43,44)32-17-4-9-24(2)19-32/h3-22H,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyCCPJNCANIKPOIS-UHFFFAOYSA-N
MW686.77 g/mol
LogP7.13
Rot. Bonds10

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

[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate (PubChem CID 155661473) has the molecular formula C34H30N4O8S2 and a molecular weight of 686.77 g/mol. Its IUPAC name is [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
PubChem CID155661473
Molecular FormulaC34H30N4O8S2
Molecular Weight686.77 g/mol
Exact Mass686.15
IUPAC Name[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(NC(=O)Nc4cccc(OS(=O)(=O)c5cccc(C)c5)c4)c3)c2)c1
InChIInChI=1S/C34H30N4O8S2/c1-23-8-3-16-31(18-23)47(41,42)45-29-14-6-12-27(21-29)37-33(39)35-25-10-5-11-26(20-25)36-34(40)38-28-13-7-15-30(22-28)46-48(43,44)32-17-4-9-24(2)19-32/h3-22H,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyCCPJNCANIKPOIS-UHFFFAOYSA-N
XLogP7.13
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 57.13
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

bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate
CID 155244317
bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659657
bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155714852

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate?
The IUPAC name of [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate (CID 155661473) is [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate.
What is the SMILES notation for [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate?
The canonical SMILES for [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate is Cc1cccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(NC(=O)Nc4cccc(OS(=O)(=O)c5cccc(C)c5)c4)c3)c2)c1.
What is the InChIKey of [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate?
The InChIKey is CCPJNCANIKPOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O8S2/c1-23-8-3-16-31(18-23)47(41,42)45-29-14-6-12-27(21-29)37-33(39)35-25-10-5-11-26(20-25)36-34(40)38-28-13-7-15-30(22-28)46-48(43,44)32-17-4-9-24(2)19-32/h3-22H,1-2H3,(H2,35,37,39)(H2,36,38,40).
What are the key properties of [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate?
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate has a molecular weight of 686.77 g/mol, XLogP of 7.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate is sourced from PubChem (CID 155661473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).