2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate

C15H16N2O7S2 — CID 88778942

IUPAC2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate
SMILESNc1c(C(=O)Nc2ccccc2)cccc1S(=O)(=O)CCOS(=O)(=O)O
InChIInChI=1S/C15H16N2O7S2/c16-14-12(15(18)17-11-5-2-1-3-6-11)7-4-8-13(14)25(19,20)10-9-24-26(21,22)23/h1-8H,9-10,16H2,(H,17,18)(H,21,22,23)
InChIKeySOGHJNIHFOJOSS-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.11
Rot. Bonds7

About 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate

2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 88778942) has the molecular formula C15H16N2O7S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate
PubChem CID88778942
Molecular FormulaC15H16N2O7S2
Molecular Weight400.43 g/mol
Exact Mass400.04
IUPAC Name2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate
SMILESNc1c(C(=O)Nc2ccccc2)cccc1S(=O)(=O)CCOS(=O)(=O)O
InChIInChI=1S/C15H16N2O7S2/c16-14-12(15(18)17-11-5-2-1-3-6-11)7-4-8-13(14)25(19,20)10-9-24-26(21,22)23/h1-8H,9-10,16H2,(H,17,18)(H,21,22,23)
InChIKeySOGHJNIHFOJOSS-UHFFFAOYSA-N
XLogP1.11
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate (CID 88778942) is 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate is Nc1c(C(=O)Nc2ccccc2)cccc1S(=O)(=O)CCOS(=O)(=O)O.
What is the InChIKey of 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is SOGHJNIHFOJOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7S2/c16-14-12(15(18)17-11-5-2-1-3-6-11)7-4-8-13(14)25(19,20)10-9-24-26(21,22)23/h1-8H,9-10,16H2,(H,17,18)(H,21,22,23).
What are the key properties of 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate?
2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 400.43 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(phenylcarbamoyl)phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 88778942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).