N-benzyl-4-isocyanatobenzenesulfonamide

C14H12N2O3S — CID 11346748

IUPACN-benzyl-4-isocyanatobenzenesulfonamide
SMILESO=C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C14H12N2O3S/c17-11-15-13-6-8-14(9-7-13)20(18,19)16-10-12-4-2-1-3-5-12/h1-9,16H,10H2
InChIKeyYDARAUZGLBDXTP-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.13
Rot. Bonds5

About N-benzyl-4-isocyanatobenzenesulfonamide

N-benzyl-4-isocyanatobenzenesulfonamide (PubChem CID 11346748) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-benzyl-4-isocyanatobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-isocyanatobenzenesulfonamide
PubChem CID11346748
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-benzyl-4-isocyanatobenzenesulfonamide
SMILESO=C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C14H12N2O3S/c17-11-15-13-6-8-14(9-7-13)20(18,19)16-10-12-4-2-1-3-5-12/h1-9,16H,10H2
InChIKeyYDARAUZGLBDXTP-UHFFFAOYSA-N
XLogP2.13
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-isocyanatobenzenesulfonamide?
The IUPAC name of N-benzyl-4-isocyanatobenzenesulfonamide (CID 11346748) is N-benzyl-4-isocyanatobenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-isocyanatobenzenesulfonamide?
The canonical SMILES for N-benzyl-4-isocyanatobenzenesulfonamide is O=C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-isocyanatobenzenesulfonamide?
The InChIKey is YDARAUZGLBDXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-11-15-13-6-8-14(9-7-13)20(18,19)16-10-12-4-2-1-3-5-12/h1-9,16H,10H2.
What are the key properties of N-benzyl-4-isocyanatobenzenesulfonamide?
N-benzyl-4-isocyanatobenzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-isocyanatobenzenesulfonamide is sourced from PubChem (CID 11346748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).