(4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide

C15H20FN3OS — CID 168756647

IUPAC(4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide
SMILESC[C@@H](CC(C)(C)S(N)=O)c1ccc(-n2cc(F)cn2)cc1
InChIInChI=1S/C15H20FN3OS/c1-11(8-15(2,3)21(17)20)12-4-6-14(7-5-12)19-10-13(16)9-18-19/h4-7,9-11H,8,17H2,1-3H3/t11-,21?/m0/s1
InChIKeyQTQXRGVHKNWSIJ-QHIQZGGMSA-N
MW309.41 g/mol
LogP2.91
Rot. Bonds5

About (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide

(4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide (PubChem CID 168756647) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide
PubChem CID168756647
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name(4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide
SMILESC[C@@H](CC(C)(C)S(N)=O)c1ccc(-n2cc(F)cn2)cc1
InChIInChI=1S/C15H20FN3OS/c1-11(8-15(2,3)21(17)20)12-4-6-14(7-5-12)19-10-13(16)9-18-19/h4-7,9-11H,8,17H2,1-3H3/t11-,21?/m0/s1
InChIKeyQTQXRGVHKNWSIJ-QHIQZGGMSA-N
XLogP2.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide?
The IUPAC name of (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide (CID 168756647) is (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide?
The canonical SMILES for (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide is C[C@@H](CC(C)(C)S(N)=O)c1ccc(-n2cc(F)cn2)cc1.
What is the InChIKey of (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide?
The InChIKey is QTQXRGVHKNWSIJ-QHIQZGGMSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-11(8-15(2,3)21(17)20)12-4-6-14(7-5-12)19-10-13(16)9-18-19/h4-7,9-11H,8,17H2,1-3H3/t11-,21?/m0/s1.
What are the key properties of (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide?
(4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide has a molecular weight of 309.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 168756647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).