[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid

C14H15N2O6PS — CID 90890500

IUPAC[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(P(=O)(O)O)c2)cc1
InChIInChI=1S/C14H15N2O6PS/c1-10-5-7-13(8-6-10)24(21,22)16-14(17)15-11-3-2-4-12(9-11)23(18,19)20/h2-9H,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyDLIIYAZZJNEHKI-UHFFFAOYSA-N
MW370.32 g/mol
LogP1.31
Rot. Bonds4

About [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid

[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid (PubChem CID 90890500) has the molecular formula C14H15N2O6PS and a molecular weight of 370.32 g/mol. Its IUPAC name is [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
PubChem CID90890500
Molecular FormulaC14H15N2O6PS
Molecular Weight370.32 g/mol
Exact Mass370.04
IUPAC Name[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(P(=O)(O)O)c2)cc1
InChIInChI=1S/C14H15N2O6PS/c1-10-5-7-13(8-6-10)24(21,22)16-14(17)15-11-3-2-4-12(9-11)23(18,19)20/h2-9H,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyDLIIYAZZJNEHKI-UHFFFAOYSA-N
XLogP1.31
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
4-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]sulfonylbenzamide
CID 22441702
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
1-(4-methylphenyl)sulfonyl-3-(2-oxobenzimidazol-5-yl)urea
CID 78269792
N-[4-[(3-methylphenyl)carbamoylamino]phenyl]sulfonylbenzamide
CID 22921487
1-(3-fluoro-4-methoxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774461
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid?
The IUPAC name of [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid (CID 90890500) is [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid.
What is the SMILES notation for [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid?
The canonical SMILES for [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid is Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(P(=O)(O)O)c2)cc1.
What is the InChIKey of [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid?
The InChIKey is DLIIYAZZJNEHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O6PS/c1-10-5-7-13(8-6-10)24(21,22)16-14(17)15-11-3-2-4-12(9-11)23(18,19)20/h2-9H,1H3,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid?
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid has a molecular weight of 370.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid is sourced from PubChem (CID 90890500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).