N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine

C17H32N2O3S — CID 97101499

IUPACN-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine
SMILESC=CC[C@@H](C)[C@H](C)NC1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C17H32N2O3S/c1-4-5-14(2)15(3)18-16-6-10-19(11-7-16)23(20,21)17-8-12-22-13-9-17/h4,14-18H,1,5-13H2,2-3H3/t14-,15+/m1/s1
InChIKeyBHNWZEXUGSDARL-CABCVRRESA-N
MW344.52 g/mol
LogP2.15
Rot. Bonds7

About N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine

N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine (PubChem CID 97101499) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine
PubChem CID97101499
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC NameN-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine
SMILESC=CC[C@@H](C)[C@H](C)NC1CCN(S(=O)(=O)C2CCOCC2)CC1
InChIInChI=1S/C17H32N2O3S/c1-4-5-14(2)15(3)18-16-6-10-19(11-7-16)23(20,21)17-8-12-22-13-9-17/h4,14-18H,1,5-13H2,2-3H3/t14-,15+/m1/s1
InChIKeyBHNWZEXUGSDARL-CABCVRRESA-N
XLogP2.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine?
The IUPAC name of N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine (CID 97101499) is N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine.
What is the SMILES notation for N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine?
The canonical SMILES for N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine is C=CC[C@@H](C)[C@H](C)NC1CCN(S(=O)(=O)C2CCOCC2)CC1.
What is the InChIKey of N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine?
The InChIKey is BHNWZEXUGSDARL-CABCVRRESA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-4-5-14(2)15(3)18-16-6-10-19(11-7-16)23(20,21)17-8-12-22-13-9-17/h4,14-18H,1,5-13H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine?
N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine has a molecular weight of 344.52 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-methylhex-5-en-2-yl]-1-(oxan-4-ylsulfonyl)piperidin-4-amine is sourced from PubChem (CID 97101499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).