(R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide

C17H21FN2OS — CID 118355988

IUPAC(R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1ccccc1)c1ccc(F)c(N)c1
InChIInChI=1S/C17H21FN2OS/c1-17(2,3)22(21)20-16(12-7-5-4-6-8-12)13-9-10-14(18)15(19)11-13/h4-11,16,20H,19H2,1-3H3/t16-,22+/m0/s1
InChIKeyAFEAHLLQKPXFRI-KSFYIVLOSA-N
MW320.43 g/mol
LogP3.55
Rot. Bonds4

About (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 118355988) has the molecular formula C17H21FN2OS and a molecular weight of 320.43 g/mol. Its IUPAC name is (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID118355988
Molecular FormulaC17H21FN2OS
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Name(R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1ccccc1)c1ccc(F)c(N)c1
InChIInChI=1S/C17H21FN2OS/c1-17(2,3)22(21)20-16(12-7-5-4-6-8-12)13-9-10-14(18)15(19)11-13/h4-11,16,20H,19H2,1-3H3/t16-,22+/m0/s1
InChIKeyAFEAHLLQKPXFRI-KSFYIVLOSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide (CID 118355988) is (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](c1ccccc1)c1ccc(F)c(N)c1.
What is the InChIKey of (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AFEAHLLQKPXFRI-KSFYIVLOSA-N. The full InChI is InChI=1S/C17H21FN2OS/c1-17(2,3)22(21)20-16(12-7-5-4-6-8-12)13-9-10-14(18)15(19)11-13/h4-11,16,20H,19H2,1-3H3/t16-,22+/m0/s1.
What are the key properties of (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 320.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(S)-(3-amino-4-fluorophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118355988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).