[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate

C26H30N4O8S2 — CID 155661435

IUPAC[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2NC(=O)Nc2cccc(OS(=O)(=O)C(C)C)c2)c1
InChIInChI=1S/C26H30N4O8S2/c1-17(2)39(33,34)37-21-11-7-9-19(15-21)27-25(31)29-23-13-5-6-14-24(23)30-26(32)28-20-10-8-12-22(16-20)38-40(35,36)18(3)4/h5-18H,1-4H3,(H2,27,29,31)(H2,28,30,32)
InChIKeyGITCZKAGPRCGET-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.21
Rot. Bonds10

About [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate

[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate (PubChem CID 155661435) has the molecular formula C26H30N4O8S2 and a molecular weight of 590.68 g/mol. Its IUPAC name is [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
PubChem CID155661435
Molecular FormulaC26H30N4O8S2
Molecular Weight590.68 g/mol
Exact Mass590.15
IUPAC Name[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2NC(=O)Nc2cccc(OS(=O)(=O)C(C)C)c2)c1
InChIInChI=1S/C26H30N4O8S2/c1-17(2)39(33,34)37-21-11-7-9-19(15-21)27-25(31)29-23-13-5-6-14-24(23)30-26(32)28-20-10-8-12-22(16-20)38-40(35,36)18(3)4/h5-18H,1-4H3,(H2,27,29,31)(H2,28,30,32)
InChIKeyGITCZKAGPRCGET-UHFFFAOYSA-N
XLogP5.21
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.21
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-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
CID 154975485
[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
1-(3-methoxyphenyl)-3-(2-propan-2-ylphenyl)urea
CID 99129467
1-[2-(1-aminoethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 61310773
[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661475
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
1-fluorosulfonyloxy-3-(2-methylpropanoylamino)benzene
CID 154880194
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate?
The IUPAC name of [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate (CID 155661435) is [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate.
What is the SMILES notation for [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate?
The canonical SMILES for [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate is CC(C)S(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2NC(=O)Nc2cccc(OS(=O)(=O)C(C)C)c2)c1.
What is the InChIKey of [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate?
The InChIKey is GITCZKAGPRCGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O8S2/c1-17(2)39(33,34)37-21-11-7-9-19(15-21)27-25(31)29-23-13-5-6-14-24(23)30-26(32)28-20-10-8-12-22(16-20)38-40(35,36)18(3)4/h5-18H,1-4H3,(H2,27,29,31)(H2,28,30,32).
What are the key properties of [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate?
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate has a molecular weight of 590.68 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate is sourced from PubChem (CID 155661435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).