(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C19H32BNO4S — CID 163414410

IUPAC(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H](C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C19H32BNO4S/c1-13(21-26(22)17(2,3)4)15-11-10-14(12-16(15)23-9)20-24-18(5,6)19(7,8)25-20/h10-13,21H,1-9H3/t13-,26-/m0/s1
InChIKeyADDYGDQPUIVWAG-NRRJATNASA-N
MW381.35 g/mol
LogP3.11
Rot. Bonds5

About (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 163414410) has the molecular formula C19H32BNO4S and a molecular weight of 381.35 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID163414410
Molecular FormulaC19H32BNO4S
Molecular Weight381.35 g/mol
Exact Mass381.21
IUPAC Name(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H](C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C19H32BNO4S/c1-13(21-26(22)17(2,3)4)15-11-10-14(12-16(15)23-9)20-24-18(5,6)19(7,8)25-20/h10-13,21H,1-9H3/t13-,26-/m0/s1
InChIKeyADDYGDQPUIVWAG-NRRJATNASA-N
XLogP3.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 163414410) is (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H](C)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ADDYGDQPUIVWAG-NRRJATNASA-N. The full InChI is InChI=1S/C19H32BNO4S/c1-13(21-26(22)17(2,3)4)15-11-10-14(12-16(15)23-9)20-24-18(5,6)19(7,8)25-20/h10-13,21H,1-9H3/t13-,26-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 381.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163414410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).