[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid

C14H16N2O6S3 — CID 5351

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IUPAC[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid
SMILESO=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1
InChIInChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)
InChIKeyNEDPPCHNEOMTJV-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.70
Rot. Bonds8

About [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid

[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid (PubChem CID 5351) has the molecular formula C14H16N2O6S3 and a molecular weight of 404.49 g/mol. Its IUPAC name is [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid.

Molecular Properties

Compound Name[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid
PubChem CID5351
Molecular FormulaC14H16N2O6S3
Molecular Weight404.49 g/mol
Exact Mass404.02
IUPAC Name[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid
SMILESO=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1
InChIInChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)
InChIKeyNEDPPCHNEOMTJV-UHFFFAOYSA-N
XLogP1.70
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-(4-Benzenesulfonylphenyl)piperazine
CID 5113605
Mesulfamide
CID 176886
1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
Thiol-aryl sulfone, 13
CID 25138253
Thiol-aryl sulfone, 16
CID 25138254
{4-[4-(Carbamothioylamino)benzenesulfonyl]phenyl}thiourea
CID 3101731
N-[2,2-bis(benzenesulfonyl)ethenyl]aniline
CID 2142012
N-methyl-2-(phenylsulfonyl)aniline
CID 10658135
4-[4-(Methylamino)phenyl]sulfonylaniline
CID 504062

Frequently Asked Questions

What is the IUPAC name of [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid?
The IUPAC name of [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid (CID 5351) is [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid.
What is the SMILES notation for [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid?
The canonical SMILES for [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid is O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1.
What is the InChIKey of [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid?
The InChIKey is NEDPPCHNEOMTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20).
What are the key properties of [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid?
[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid has a molecular weight of 404.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid is sourced from PubChem (CID 5351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).