(NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide

C20H27NO2S — CID 10759967

IUPAC(NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide
SMILESCO[C@@H]1[C@H]([S@](=O)/N=C/C=C/c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H27NO2S/c1-19(2)16-12-13-20(19,3)18(23-4)17(16)24(22)21-14-8-11-15-9-6-5-7-10-15/h5-11,14,16-18H,12-13H2,1-4H3/b11-8+,21-14+/t16-,17-,18-,20+,24+/m1/s1
InChIKeyVDVNFMGZWFWCHK-OHFUGUOYSA-N
MW345.51 g/mol
LogP4.27
Rot. Bonds5

About (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide

(NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide (PubChem CID 10759967) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide
PubChem CID10759967
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name(NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide
SMILESCO[C@@H]1[C@H]([S@](=O)/N=C/C=C/c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H27NO2S/c1-19(2)16-12-13-20(19,3)18(23-4)17(16)24(22)21-14-8-11-15-9-6-5-7-10-15/h5-11,14,16-18H,12-13H2,1-4H3/b11-8+,21-14+/t16-,17-,18-,20+,24+/m1/s1
InChIKeyVDVNFMGZWFWCHK-OHFUGUOYSA-N
XLogP4.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide?
The IUPAC name of (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide (CID 10759967) is (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide.
What is the SMILES notation for (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide?
The canonical SMILES for (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide is CO[C@@H]1[C@H]([S@](=O)/N=C/C=C/c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide?
The InChIKey is VDVNFMGZWFWCHK-OHFUGUOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-19(2)16-12-13-20(19,3)18(23-4)17(16)24(22)21-14-8-11-15-9-6-5-7-10-15/h5-11,14,16-18H,12-13H2,1-4H3/b11-8+,21-14+/t16-,17-,18-,20+,24+/m1/s1.
What are the key properties of (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide?
(NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide has a molecular weight of 345.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S,1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-N-[(E)-3-phenylprop-2-enylidene]bicyclo[2.2.1]heptane-2-sulfinamide is sourced from PubChem (CID 10759967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).