(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

C25H26FN3O4S2 — CID 164915465

IUPAC(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](Cc1nc(S(C)(=O)=O)ccc1F)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C25H26FN3O4S2/c1-25(2,3)34(30)29-20(15-21-19(26)13-14-23(27-21)35(4,31)32)16-9-5-6-10-17(16)24-18-11-7-8-12-22(18)33-28-24/h5-14,20,29H,15H2,1-4H3/t20-,34-/m0/s1
InChIKeyDSMNSBZJQYTRJZ-TYHYVREOSA-N
MW515.63 g/mol
LogP4.77
Rot. Bonds7

About (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 164915465) has the molecular formula C25H26FN3O4S2 and a molecular weight of 515.63 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID164915465
Molecular FormulaC25H26FN3O4S2
Molecular Weight515.63 g/mol
Exact Mass515.13
IUPAC Name(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](Cc1nc(S(C)(=O)=O)ccc1F)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C25H26FN3O4S2/c1-25(2,3)34(30)29-20(15-21-19(26)13-14-23(27-21)35(4,31)32)16-9-5-6-10-17(16)24-18-11-7-8-12-22(18)33-28-24/h5-14,20,29H,15H2,1-4H3/t20-,34-/m0/s1
InChIKeyDSMNSBZJQYTRJZ-TYHYVREOSA-N
XLogP4.77
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (CID 164915465) is (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](Cc1nc(S(C)(=O)=O)ccc1F)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is DSMNSBZJQYTRJZ-TYHYVREOSA-N. The full InChI is InChI=1S/C25H26FN3O4S2/c1-25(2,3)34(30)29-20(15-21-19(26)13-14-23(27-21)35(4,31)32)16-9-5-6-10-17(16)24-18-11-7-8-12-22(18)33-28-24/h5-14,20,29H,15H2,1-4H3/t20-,34-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 515.63 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164915465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).