N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine

C10H10N4O4S — CID 141039942

IUPACN'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine
SMILESNC(CNN=C=O)S(=O)(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C10H10N4O4S/c11-10(5-13-14-7-16)19(17,18)9-3-1-8(2-4-9)12-6-15/h1-4,10,13H,5,11H2
InChIKeyDAPMICWXHRCWCG-UHFFFAOYSA-N
MW282.28 g/mol
LogP-0.45
Rot. Bonds6

About N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine

N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine (PubChem CID 141039942) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine.

Molecular Properties

Compound NameN'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine
PubChem CID141039942
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC NameN'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine
SMILESNC(CNN=C=O)S(=O)(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C10H10N4O4S/c11-10(5-13-14-7-16)19(17,18)9-3-1-8(2-4-9)12-6-15/h1-4,10,13H,5,11H2
InChIKeyDAPMICWXHRCWCG-UHFFFAOYSA-N
XLogP-0.45
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine?
The IUPAC name of N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine (CID 141039942) is N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine.
What is the SMILES notation for N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine?
The canonical SMILES for N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine is NC(CNN=C=O)S(=O)(=O)c1ccc(N=C=O)cc1.
What is the InChIKey of N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine?
The InChIKey is DAPMICWXHRCWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c11-10(5-13-14-7-16)19(17,18)9-3-1-8(2-4-9)12-6-15/h1-4,10,13H,5,11H2.
What are the key properties of N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine?
N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine has a molecular weight of 282.28 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine is sourced from PubChem (CID 141039942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).