(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate

C23H21N3O6S — CID 156630507

IUPAC(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
SMILESCC(=O)c1ccc(NC(=O)NC(=O)Nc2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C23H21N3O6S/c1-15-3-11-20(12-4-15)32-33(30,31)21-13-9-19(10-14-21)25-23(29)26-22(28)24-18-7-5-17(6-8-18)16(2)27/h3-14H,1-2H3,(H3,24,25,26,28,29)
InChIKeyZXDKSYKYOGFUOU-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.32
Rot. Bonds6

About (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate

(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate (PubChem CID 156630507) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
PubChem CID156630507
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
SMILESCC(=O)c1ccc(NC(=O)NC(=O)Nc2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C23H21N3O6S/c1-15-3-11-20(12-4-15)32-33(30,31)21-13-9-19(10-14-21)25-23(29)26-22(28)24-18-7-5-17(6-8-18)16(2)27/h3-14H,1-2H3,(H3,24,25,26,28,29)
InChIKeyZXDKSYKYOGFUOU-UHFFFAOYSA-N
XLogP4.32
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.32
H-Bond Donors ≤ 53
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
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
4-[(4-acetylphenyl)carbamoylamino]benzenesulfonyl chloride
CID 2756280

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate?
The IUPAC name of (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate (CID 156630507) is (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate.
What is the SMILES notation for (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate?
The canonical SMILES for (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate is CC(=O)c1ccc(NC(=O)NC(=O)Nc2ccc(S(=O)(=O)Oc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate?
The InChIKey is ZXDKSYKYOGFUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-15-3-11-20(12-4-15)32-33(30,31)21-13-9-19(10-14-21)25-23(29)26-22(28)24-18-7-5-17(6-8-18)16(2)27/h3-14H,1-2H3,(H3,24,25,26,28,29).
What are the key properties of (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate?
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate has a molecular weight of 467.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate is sourced from PubChem (CID 156630507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).