(R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide

C16H20FN3OS — CID 118356002

IUPAC(R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1ccncc1)c1ccc(F)c(N)c1
InChIInChI=1S/C16H20FN3OS/c1-16(2,3)22(21)20-15(11-6-8-19-9-7-11)12-4-5-13(17)14(18)10-12/h4-10,15,20H,18H2,1-3H3/t15-,22+/m0/s1
InChIKeyWPAZFEPUTFNWCL-OYHNWAKOSA-N
MW321.42 g/mol
LogP2.94
Rot. Bonds4

About (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 118356002) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID118356002
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name(R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1ccncc1)c1ccc(F)c(N)c1
InChIInChI=1S/C16H20FN3OS/c1-16(2,3)22(21)20-15(11-6-8-19-9-7-11)12-4-5-13(17)14(18)10-12/h4-10,15,20H,18H2,1-3H3/t15-,22+/m0/s1
InChIKeyWPAZFEPUTFNWCL-OYHNWAKOSA-N
XLogP2.94
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide (CID 118356002) is (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](c1ccncc1)c1ccc(F)c(N)c1.
What is the InChIKey of (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WPAZFEPUTFNWCL-OYHNWAKOSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-16(2,3)22(21)20-15(11-6-8-19-9-7-11)12-4-5-13(17)14(18)10-12/h4-10,15,20H,18H2,1-3H3/t15-,22+/m0/s1.
What are the key properties of (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 321.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(R)-(3-amino-4-fluorophenyl)-pyridin-4-ylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118356002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).