phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate

C20H18N2O6S2 — CID 22564943

IUPACphenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18N2O6S2/c1-15-7-11-18(12-8-15)29(24,25)22-20(23)21-16-9-13-19(14-10-16)30(26,27)28-17-5-3-2-4-6-17/h2-14H,1H3,(H2,21,22,23)
InChIKeyGPOQVHDHHZFMSU-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.27
Rot. Bonds6

About phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate

phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate (PubChem CID 22564943) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate.

Molecular Properties

Compound Namephenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
PubChem CID22564943
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Namephenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18N2O6S2/c1-15-7-11-18(12-8-15)29(24,25)22-20(23)21-16-9-13-19(14-10-16)30(26,27)28-17-5-3-2-4-6-17/h2-14H,1H3,(H2,21,22,23)
InChIKeyGPOQVHDHHZFMSU-UHFFFAOYSA-N
XLogP3.27
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] 4-methylbenzenesulfonate
CID 142536793
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate?
The IUPAC name of phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate (CID 22564943) is phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate.
What is the SMILES notation for phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate?
The canonical SMILES for phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate?
The InChIKey is GPOQVHDHHZFMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-15-7-11-18(12-8-15)29(24,25)22-20(23)21-16-9-13-19(14-10-16)30(26,27)28-17-5-3-2-4-6-17/h2-14H,1H3,(H2,21,22,23).
What are the key properties of phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate?
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate has a molecular weight of 446.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate is sourced from PubChem (CID 22564943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).