(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine

C18H28N2O2S — CID 97359461

IUPAC(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine
SMILESCC(C)S(=O)(=O)N1CC[C@H](NC/C=C\c2ccccc2)[C@H](C)C1
InChIInChI=1S/C18H28N2O2S/c1-15(2)23(21,22)20-13-11-18(16(3)14-20)19-12-7-10-17-8-5-4-6-9-17/h4-10,15-16,18-19H,11-14H2,1-3H3/b10-7-/t16-,18+/m1/s1
InChIKeyLQOJBLIODLALKW-FNKXVUGSSA-N
MW336.50 g/mol
LogP2.74
Rot. Bonds6

About (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine

(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine (PubChem CID 97359461) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine
PubChem CID97359461
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine
SMILESCC(C)S(=O)(=O)N1CC[C@H](NC/C=C\c2ccccc2)[C@H](C)C1
InChIInChI=1S/C18H28N2O2S/c1-15(2)23(21,22)20-13-11-18(16(3)14-20)19-12-7-10-17-8-5-4-6-9-17/h4-10,15-16,18-19H,11-14H2,1-3H3/b10-7-/t16-,18+/m1/s1
InChIKeyLQOJBLIODLALKW-FNKXVUGSSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The IUPAC name of (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine (CID 97359461) is (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The canonical SMILES for (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine is CC(C)S(=O)(=O)N1CC[C@H](NC/C=C\c2ccccc2)[C@H](C)C1.
What is the InChIKey of (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
The InChIKey is LQOJBLIODLALKW-FNKXVUGSSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-15(2)23(21,22)20-13-11-18(16(3)14-20)19-12-7-10-17-8-5-4-6-9-17/h4-10,15-16,18-19H,11-14H2,1-3H3/b10-7-/t16-,18+/m1/s1.
What are the key properties of (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine?
(3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine has a molecular weight of 336.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-N-[(Z)-3-phenylprop-2-enyl]-1-propan-2-ylsulfonylpiperidin-4-amine is sourced from PubChem (CID 97359461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).