(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine

C18H29BN2O4S — CID 165180642

IUPAC(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCC[C@H](N)C2)c1
InChIInChI=1S/C18H29BN2O4S/c1-13-9-14(19-24-17(2,3)18(4,5)25-19)11-16(10-13)26(22,23)21-8-6-7-15(20)12-21/h9-11,15H,6-8,12,20H2,1-5H3/t15-/m0/s1
InChIKeyJYDJYRDCBIFDSE-HNNXBMFYSA-N
MW380.32 g/mol
LogP1.41
Rot. Bonds3

About (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine

(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine (PubChem CID 165180642) has the molecular formula C18H29BN2O4S and a molecular weight of 380.32 g/mol. Its IUPAC name is (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine
PubChem CID165180642
Molecular FormulaC18H29BN2O4S
Molecular Weight380.32 g/mol
Exact Mass380.19
IUPAC Name(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCC[C@H](N)C2)c1
InChIInChI=1S/C18H29BN2O4S/c1-13-9-14(19-24-17(2,3)18(4,5)25-19)11-16(10-13)26(22,23)21-8-6-7-15(20)12-21/h9-11,15H,6-8,12,20H2,1-5H3/t15-/m0/s1
InChIKeyJYDJYRDCBIFDSE-HNNXBMFYSA-N
XLogP1.41
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine
CID 165180656
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959600
tert-butyl (2R)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180604
tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180601
(3R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-amine
CID 119962853
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-3-amine
CID 43605392
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidin-3-amine
CID 120705993
4-(3-aminopiperidin-1-yl)sulfonyl-N-methylbenzenesulfonamide
CID 43605483
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-amine
CID 43605511

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine?
The IUPAC name of (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine (CID 165180642) is (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine?
The canonical SMILES for (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCC[C@H](N)C2)c1.
What is the InChIKey of (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine?
The InChIKey is JYDJYRDCBIFDSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29BN2O4S/c1-13-9-14(19-24-17(2,3)18(4,5)25-19)11-16(10-13)26(22,23)21-8-6-7-15(20)12-21/h9-11,15H,6-8,12,20H2,1-5H3/t15-/m0/s1.
What are the key properties of (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine?
(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine has a molecular weight of 380.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine is sourced from PubChem (CID 165180642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).