(4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide

C26H29N3O3S — CID 171720267

IUPAC(4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide
SMILESCC(C)(C[C@H](Cc1cccc(CCO)n1)c1ccccc1-c1noc2ccccc12)S(N)=O
InChIInChI=1S/C26H29N3O3S/c1-26(2,33(27)31)17-18(16-20-9-7-8-19(28-20)14-15-30)21-10-3-4-11-22(21)25-23-12-5-6-13-24(23)32-29-25/h3-13,18,30H,14-17,27H2,1-2H3/t18-,33?/m0/s1
InChIKeyPGLQEDSZFIJEEX-YFIRRCFKSA-N
MW463.60 g/mol
LogP4.54
Rot. Bonds9

About (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide

(4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide (PubChem CID 171720267) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide
PubChem CID171720267
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name(4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide
SMILESCC(C)(C[C@H](Cc1cccc(CCO)n1)c1ccccc1-c1noc2ccccc12)S(N)=O
InChIInChI=1S/C26H29N3O3S/c1-26(2,33(27)31)17-18(16-20-9-7-8-19(28-20)14-15-30)21-10-3-4-11-22(21)25-23-12-5-6-13-24(23)32-29-25/h3-13,18,30H,14-17,27H2,1-2H3/t18-,33?/m0/s1
InChIKeyPGLQEDSZFIJEEX-YFIRRCFKSA-N
XLogP4.54
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide?
The IUPAC name of (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide (CID 171720267) is (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide?
The canonical SMILES for (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide is CC(C)(C[C@H](Cc1cccc(CCO)n1)c1ccccc1-c1noc2ccccc12)S(N)=O.
What is the InChIKey of (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide?
The InChIKey is PGLQEDSZFIJEEX-YFIRRCFKSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-26(2,33(27)31)17-18(16-20-9-7-8-19(28-20)14-15-30)21-10-3-4-11-22(21)25-23-12-5-6-13-24(23)32-29-25/h3-13,18,30H,14-17,27H2,1-2H3/t18-,33?/m0/s1.
What are the key properties of (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide?
(4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide has a molecular weight of 463.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(1,2-benzoxazol-3-yl)phenyl]-5-[6-(2-hydroxyethyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 171720267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).