(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate

C21H19N3O5S — CID 156630505

IUPAC(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cccc(NC(=O)NC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C21H19N3O5S/c1-15-10-12-18(13-11-15)29-30(27,28)19-9-5-8-17(14-19)23-21(26)24-20(25)22-16-6-3-2-4-7-16/h2-14H,1H3,(H3,22,23,24,25,26)
InChIKeyMTJDAZACZRMOOV-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.12
Rot. Bonds5

About (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate

(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate (PubChem CID 156630505) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
PubChem CID156630505
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cccc(NC(=O)NC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C21H19N3O5S/c1-15-10-12-18(13-11-15)29-30(27,28)19-9-5-8-17(14-19)23-21(26)24-20(25)22-16-6-3-2-4-7-16/h2-14H,1H3,(H3,22,23,24,25,26)
InChIKeyMTJDAZACZRMOOV-UHFFFAOYSA-N
XLogP4.12
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
CID 156630507
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate?
The IUPAC name of (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate (CID 156630505) is (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate?
The canonical SMILES for (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate is Cc1ccc(OS(=O)(=O)c2cccc(NC(=O)NC(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate?
The InChIKey is MTJDAZACZRMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-15-10-12-18(13-11-15)29-30(27,28)19-9-5-8-17(14-19)23-21(26)24-20(25)22-16-6-3-2-4-7-16/h2-14H,1H3,(H3,22,23,24,25,26).
What are the key properties of (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate?
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate has a molecular weight of 425.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 156630505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).