sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate

C14H14N3NaO5S2 — CID 74084511

IUPACsodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate
SMILESCC([O-])=NS(=O)(=O)c1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1.[Na+]
InChIInChI=1S/C14H15N3O5S2.Na/c1-9(18)17-24(21,22)14-8-11(16)4-7-13(14)23(19,20)12-5-2-10(15)3-6-12;/h2-8H,15-16H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyPVGBHEUCHKGFQP-UHFFFAOYSA-M
MW391.41 g/mol
LogP-2.84
Rot. Bonds4

About sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate

sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate (PubChem CID 74084511) has the molecular formula C14H14N3NaO5S2 and a molecular weight of 391.41 g/mol. Its IUPAC name is sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate.

Molecular Properties

Compound Namesodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate
PubChem CID74084511
Molecular FormulaC14H14N3NaO5S2
Molecular Weight391.41 g/mol
Exact Mass391.03
IUPAC Namesodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate
SMILESCC([O-])=NS(=O)(=O)c1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1.[Na+]
InChIInChI=1S/C14H15N3O5S2.Na/c1-9(18)17-24(21,22)14-8-11(16)4-7-13(14)23(19,20)12-5-2-10(15)3-6-12;/h2-8H,15-16H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyPVGBHEUCHKGFQP-UHFFFAOYSA-M
XLogP-2.84
TPSA155.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone
CID 70497889
sodium N'-(4-aminophenyl)sulfonylcarbamimidate
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4-(4-aminophenyl)sulfonylbenzene-1,3-diol
CID 23274890
4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride
CID 22769330
N'-(4-aminophenyl)sulfonyl-3-hydroxybut-2-enimidamide
CID 168720535
4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
CID 506593
3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 70565114
2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline
CID 19912926
3-bromo-4-(4-fluorophenyl)sulfonylaniline
CID 131953071
sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate
CID 46942227
5-(2-aminoethyl)-3-(4-aminophenyl)sulfonylbenzene-1,2-diol;hydrochloride
CID 54607202

Frequently Asked Questions

What is the IUPAC name of sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate?
The IUPAC name of sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate (CID 74084511) is sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate.
What is the SMILES notation for sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate?
The canonical SMILES for sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate is CC([O-])=NS(=O)(=O)c1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1.[Na+].
What is the InChIKey of sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate?
The InChIKey is PVGBHEUCHKGFQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N3O5S2.Na/c1-9(18)17-24(21,22)14-8-11(16)4-7-13(14)23(19,20)12-5-2-10(15)3-6-12;/h2-8H,15-16H2,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate?
sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate has a molecular weight of 391.41 g/mol, XLogP of -2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylethanimidate is sourced from PubChem (CID 74084511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).