[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate

C40H34N4O6S2 — CID 155244317

IUPAC[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate
SMILESCc1cccc(NC(=O)Nc2cccc(OSc3ccc(-c4ccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cccc(C)c6)c5)cc4)cc3)c2)c1
InChIInChI=1S/C40H34N4O6S2/c1-27-7-3-9-31(23-27)41-39(45)43-33-11-5-13-35(25-33)49-51-37-19-15-29(16-20-37)30-17-21-38(22-18-30)52(47,48)50-36-14-6-12-34(26-36)44-40(46)42-32-10-4-8-28(2)24-32/h3-26H,1-2H3,(H2,41,43,45)(H2,42,44,46)
InChIKeyOMMNQXLPKUEYBD-UHFFFAOYSA-N
MW730.87 g/mol
LogP10.11
Rot. Bonds11

About [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate

[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate (PubChem CID 155244317) has the molecular formula C40H34N4O6S2 and a molecular weight of 730.87 g/mol. Its IUPAC name is [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate.

Molecular Properties

Compound Name[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate
PubChem CID155244317
Molecular FormulaC40H34N4O6S2
Molecular Weight730.87 g/mol
Exact Mass730.19
IUPAC Name[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate
SMILESCc1cccc(NC(=O)Nc2cccc(OSc3ccc(-c4ccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cccc(C)c6)c5)cc4)cc3)c2)c1
InChIInChI=1S/C40H34N4O6S2/c1-27-7-3-9-31(23-27)41-39(45)43-33-11-5-13-35(25-33)49-51-37-19-15-29(16-20-37)30-17-21-38(22-18-30)52(47,48)50-36-14-6-12-34(26-36)44-40(46)42-32-10-4-8-28(2)24-32/h3-26H,1-2H3,(H2,41,43,45)(H2,42,44,46)
InChIKeyOMMNQXLPKUEYBD-UHFFFAOYSA-N
XLogP10.11
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 510.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
CID 155659642
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 168860638
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
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-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate?
The IUPAC name of [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate (CID 155244317) is [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate.
What is the SMILES notation for [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate?
The canonical SMILES for [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate is Cc1cccc(NC(=O)Nc2cccc(OSc3ccc(-c4ccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cccc(C)c6)c5)cc4)cc3)c2)c1.
What is the InChIKey of [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate?
The InChIKey is OMMNQXLPKUEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O6S2/c1-27-7-3-9-31(23-27)41-39(45)43-33-11-5-13-35(25-33)49-51-37-19-15-29(16-20-37)30-17-21-38(22-18-30)52(47,48)50-36-14-6-12-34(26-36)44-40(46)42-32-10-4-8-28(2)24-32/h3-26H,1-2H3,(H2,41,43,45)(H2,42,44,46).
What are the key properties of [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate?
[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate has a molecular weight of 730.87 g/mol, XLogP of 10.11, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate is sourced from PubChem (CID 155244317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).