1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene

C19H18N2O5S2 — CID 68875333

IUPAC1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene
SMILESNS(=O)(=O)c1ccccc1N(c1cccc(-c2cccc(CO)c2)c1)S(=O)O
InChIInChI=1S/C19H18N2O5S2/c20-28(25,26)19-10-2-1-9-18(19)21(27(23)24)17-8-4-7-16(12-17)15-6-3-5-14(11-15)13-22/h1-12,22H,13H2,(H,23,24)(H2,20,25,26)
InChIKeyGFSTVXRJYYPDHY-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.77
Rot. Bonds6

About 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene

1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene (PubChem CID 68875333) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene.

Molecular Properties

Compound Name1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene
PubChem CID68875333
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Name1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene
SMILESNS(=O)(=O)c1ccccc1N(c1cccc(-c2cccc(CO)c2)c1)S(=O)O
InChIInChI=1S/C19H18N2O5S2/c20-28(25,26)19-10-2-1-9-18(19)21(27(23)24)17-8-4-7-16(12-17)15-6-3-5-14(11-15)13-22/h1-12,22H,13H2,(H,23,24)(H2,20,25,26)
InChIKeyGFSTVXRJYYPDHY-UHFFFAOYSA-N
XLogP2.77
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene?
The IUPAC name of 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene (CID 68875333) is 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene.
What is the SMILES notation for 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene?
The canonical SMILES for 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene is NS(=O)(=O)c1ccccc1N(c1cccc(-c2cccc(CO)c2)c1)S(=O)O.
What is the InChIKey of 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene?
The InChIKey is GFSTVXRJYYPDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c20-28(25,26)19-10-2-1-9-18(19)21(27(23)24)17-8-4-7-16(12-17)15-6-3-5-14(11-15)13-22/h1-12,22H,13H2,(H,23,24)(H2,20,25,26).
What are the key properties of 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene?
1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene has a molecular weight of 418.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(hydroxymethyl)phenyl]-N-sulfinoanilino]-2-sulfamoylbenzene is sourced from PubChem (CID 68875333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).