N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide

C8H7FN2O3S — CID 169352536

IUPACN-(4-fluoro-2-isocyanatophenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)cc1N=C=O
InChIInChI=1S/C8H7FN2O3S/c1-15(13,14)11-7-3-2-6(9)4-8(7)10-5-12/h2-4,11H,1H3
InChIKeyXKDKRMRNHBXKFZ-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.16
Rot. Bonds3

About N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide

N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide (PubChem CID 169352536) has the molecular formula C8H7FN2O3S and a molecular weight of 230.22 g/mol. Its IUPAC name is N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-2-isocyanatophenyl)methanesulfonamide
PubChem CID169352536
Molecular FormulaC8H7FN2O3S
Molecular Weight230.22 g/mol
Exact Mass230.02
IUPAC NameN-(4-fluoro-2-isocyanatophenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)cc1N=C=O
InChIInChI=1S/C8H7FN2O3S/c1-15(13,14)11-7-3-2-6(9)4-8(7)10-5-12/h2-4,11H,1H3
InChIKeyXKDKRMRNHBXKFZ-UHFFFAOYSA-N
XLogP1.16
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.16
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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Related Compounds

N-[5-fluoro-2-(methanesulfonamido)phenyl]acetamide
CID 113093308
1-bromo-4-fluoro-2-isocyanatobenzene
CID 24706005
ethyl 4-fluoro-2-isocyanatobenzenesulfonate
CID 175496004
N-[5-fluoro-2-(methanesulfonamido)phenyl]propanamide
CID 113093309
N-(2-fluoro-5-methylphenyl)methanesulfonamide
CID 3847750
N-[2-(2,4-difluorophenoxy)-4-methylphenyl]methanesulfonamide
CID 10358200
N-[2-(2,2-dibromoethenyl)-5-fluorophenyl]methanesulfonamide
CID 135186418
N-(2-fluoro-4-hydroxyphenyl)methanesulfonamide
CID 64786305
2-ethyl-N-[5-fluoro-2-(methanesulfonamido)phenyl]butanamide
CID 113093318
N-[2-(2,4-difluorophenyl)sulfonyl-4-(1-hydroxyethyl)phenyl]methanesulfonamide
CID 19817742
1-(2,4-difluoroanilino)-2-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylamino]-4-fluorobenzene
CID 167882327
N-[5-fluoro-2-(methanesulfonamido)phenyl]cyclobutanecarboxamide
CID 113093375

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide?
The IUPAC name of N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide (CID 169352536) is N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide.
What is the SMILES notation for N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide?
The canonical SMILES for N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide is CS(=O)(=O)Nc1ccc(F)cc1N=C=O.
What is the InChIKey of N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide?
The InChIKey is XKDKRMRNHBXKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O3S/c1-15(13,14)11-7-3-2-6(9)4-8(7)10-5-12/h2-4,11H,1H3.
What are the key properties of N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide?
N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide has a molecular weight of 230.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide is sourced from PubChem (CID 169352536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).