N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide

C19H22N2O3S — CID 59120935

IUPACN-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(O[C@H](C)CNS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C19H22N2O3S/c1-14(2)25(22,23)21-13-15(3)24-19-11-7-17(8-12-19)16-5-9-18(20-4)10-6-16/h5-12,14-15,21H,13H2,1-3H3/t15-/m1/s1
InChIKeyIDDZYFPVKZVTKF-OAHLLOKOSA-N
MW358.46 g/mol
LogP4.00
Rot. Bonds7

About N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide

N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide (PubChem CID 59120935) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide
PubChem CID59120935
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(O[C@H](C)CNS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C19H22N2O3S/c1-14(2)25(22,23)21-13-15(3)24-19-11-7-17(8-12-19)16-5-9-18(20-4)10-6-16/h5-12,14-15,21H,13H2,1-3H3/t15-/m1/s1
InChIKeyIDDZYFPVKZVTKF-OAHLLOKOSA-N
XLogP4.00
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide?
The IUPAC name of N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide (CID 59120935) is N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide?
The canonical SMILES for N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide is [C-]#[N+]c1ccc(-c2ccc(O[C@H](C)CNS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide?
The InChIKey is IDDZYFPVKZVTKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14(2)25(22,23)21-13-15(3)24-19-11-7-17(8-12-19)16-5-9-18(20-4)10-6-16/h5-12,14-15,21H,13H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide?
N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide has a molecular weight of 358.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(4-isocyanophenyl)phenoxy]propyl]propane-2-sulfonamide is sourced from PubChem (CID 59120935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).