N-[(4-isocyanatosulfonylphenyl)methyl]acetamide

C10H10N2O4S — CID 114770569

IUPACN-[(4-isocyanatosulfonylphenyl)methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)N=C=O)cc1
InChIInChI=1S/C10H10N2O4S/c1-8(14)11-6-9-2-4-10(5-3-9)17(15,16)12-7-13/h2-5H,6H2,1H3,(H,11,14)
InChIKeyLGGGSIQTVGKMFT-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.35
Rot. Bonds4

About N-[(4-isocyanatosulfonylphenyl)methyl]acetamide

N-[(4-isocyanatosulfonylphenyl)methyl]acetamide (PubChem CID 114770569) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is N-[(4-isocyanatosulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-isocyanatosulfonylphenyl)methyl]acetamide
PubChem CID114770569
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC NameN-[(4-isocyanatosulfonylphenyl)methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)N=C=O)cc1
InChIInChI=1S/C10H10N2O4S/c1-8(14)11-6-9-2-4-10(5-3-9)17(15,16)12-7-13/h2-5H,6H2,1H3,(H,11,14)
InChIKeyLGGGSIQTVGKMFT-UHFFFAOYSA-N
XLogP0.35
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.35
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-[(4-isocyanatosulfonylphenyl)methyl]acetamide?
The IUPAC name of N-[(4-isocyanatosulfonylphenyl)methyl]acetamide (CID 114770569) is N-[(4-isocyanatosulfonylphenyl)methyl]acetamide.
What is the SMILES notation for N-[(4-isocyanatosulfonylphenyl)methyl]acetamide?
The canonical SMILES for N-[(4-isocyanatosulfonylphenyl)methyl]acetamide is CC(=O)NCc1ccc(S(=O)(=O)N=C=O)cc1.
What is the InChIKey of N-[(4-isocyanatosulfonylphenyl)methyl]acetamide?
The InChIKey is LGGGSIQTVGKMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-8(14)11-6-9-2-4-10(5-3-9)17(15,16)12-7-13/h2-5H,6H2,1H3,(H,11,14).
What are the key properties of N-[(4-isocyanatosulfonylphenyl)methyl]acetamide?
N-[(4-isocyanatosulfonylphenyl)methyl]acetamide has a molecular weight of 254.27 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-isocyanatosulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 114770569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).