[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate

C20H18N2O4S — CID 170308817

IUPAC[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4S/c1-15-7-5-6-10-19(15)27(24,25)26-18-13-11-17(12-14-18)22-20(23)21-16-8-3-2-4-9-16/h2-14H,1H3,(H2,21,22,23)
InChIKeyDLEPRMYQCKNCRD-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.41
Rot. Bonds5

About [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate

[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate (PubChem CID 170308817) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
PubChem CID170308817
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4S/c1-15-7-5-6-10-19(15)27(24,25)26-18-13-11-17(12-14-18)22-20(23)21-16-8-3-2-4-9-16/h2-14H,1H3,(H2,21,22,23)
InChIKeyDLEPRMYQCKNCRD-UHFFFAOYSA-N
XLogP4.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661494
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 150762538
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate
CID 168860631
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate?
The IUPAC name of [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate (CID 170308817) is [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate.
What is the SMILES notation for [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate?
The canonical SMILES for [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate?
The InChIKey is DLEPRMYQCKNCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-15-7-5-6-10-19(15)27(24,25)26-18-13-11-17(12-14-18)22-20(23)21-16-8-3-2-4-9-16/h2-14H,1H3,(H2,21,22,23).
What are the key properties of [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate?
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate has a molecular weight of 382.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate is sourced from PubChem (CID 170308817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).