N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide

C19H21FN2O2S — CID 23567058

IUPACN-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(C(C)(F)CNS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C19H21FN2O2S/c1-14(2)25(23,24)22-13-19(3,20)17-9-5-15(6-10-17)16-7-11-18(21-4)12-8-16/h5-12,14,22H,13H2,1-3H3
InChIKeyBDBKVQRUFGXCOC-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.42
Rot. Bonds6

About N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide

N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide (PubChem CID 23567058) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide
PubChem CID23567058
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC NameN-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(C(C)(F)CNS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C19H21FN2O2S/c1-14(2)25(23,24)22-13-19(3,20)17-9-5-15(6-10-17)16-7-11-18(21-4)12-8-16/h5-12,14,22H,13H2,1-3H3
InChIKeyBDBKVQRUFGXCOC-UHFFFAOYSA-N
XLogP4.42
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide?
The IUPAC name of N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide (CID 23567058) is N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide is [C-]#[N+]c1ccc(-c2ccc(C(C)(F)CNS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide?
The InChIKey is BDBKVQRUFGXCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-14(2)25(23,24)22-13-19(3,20)17-9-5-15(6-10-17)16-7-11-18(21-4)12-8-16/h5-12,14,22H,13H2,1-3H3.
What are the key properties of N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide?
N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide has a molecular weight of 360.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-2-[4-(4-isocyanophenyl)phenyl]propyl]propane-2-sulfonamide is sourced from PubChem (CID 23567058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).