[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate

C20H18N2O5S — CID 155234947

IUPAC[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
SMILESO=C(Nc1cccc(O)c1)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C20H18N2O5S/c23-18-10-4-8-16(12-18)21-20(24)22-17-9-5-11-19(13-17)27-28(25,26)14-15-6-2-1-3-7-15/h1-13,23H,14H2,(H2,21,22,24)
InChIKeyAQIOZZWJVZDKKF-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.94
Rot. Bonds6

About [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate

[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate (PubChem CID 155234947) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
PubChem CID155234947
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
SMILESO=C(Nc1cccc(O)c1)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C20H18N2O5S/c23-18-10-4-8-16(12-18)21-20(24)22-17-9-5-11-19(13-17)27-28(25,26)14-15-6-2-1-3-7-15/h1-13,23H,14H2,(H2,21,22,24)
InChIKeyAQIOZZWJVZDKKF-UHFFFAOYSA-N
XLogP3.94
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.94
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-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580
[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
CID 155661513
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
CID 155659642
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
1-(3-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 108888024
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845

Frequently Asked Questions

What is the IUPAC name of [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate?
The IUPAC name of [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate (CID 155234947) is [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate.
What is the SMILES notation for [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate?
The canonical SMILES for [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate is O=C(Nc1cccc(O)c1)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate?
The InChIKey is AQIOZZWJVZDKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-18-10-4-8-16(12-18)21-20(24)22-17-9-5-11-19(13-17)27-28(25,26)14-15-6-2-1-3-7-15/h1-13,23H,14H2,(H2,21,22,24).
What are the key properties of [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate?
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate has a molecular weight of 398.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate is sourced from PubChem (CID 155234947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).