[4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide

C20H28N2O4S — CID 129480625

IUPAC[4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide
SMILESCC1(C)CN(C(=O)c2ccc(CS(N)(=O)=O)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1
InChIInChI=1S/C20H28N2O4S/c1-19(2)12-22(13-20(26-19)10-15-5-8-17(20)9-15)18(23)16-6-3-14(4-7-16)11-27(21,24)25/h3-4,6-7,15,17H,5,8-13H2,1-2H3,(H2,21,24,25)/t15-,17+,20+/m1/s1
InChIKeyFDEIWFQETKBPHS-SYNHAJSKSA-N
MW392.52 g/mol
LogP2.28
Rot. Bonds3

About [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide

[4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide (PubChem CID 129480625) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide
PubChem CID129480625
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide
SMILESCC1(C)CN(C(=O)c2ccc(CS(N)(=O)=O)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1
InChIInChI=1S/C20H28N2O4S/c1-19(2)12-22(13-20(26-19)10-15-5-8-17(20)9-15)18(23)16-6-3-14(4-7-16)11-27(21,24)25/h3-4,6-7,15,17H,5,8-13H2,1-2H3,(H2,21,24,25)/t15-,17+,20+/m1/s1
InChIKeyFDEIWFQETKBPHS-SYNHAJSKSA-N
XLogP2.28
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide (CID 129480625) is [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide is CC1(C)CN(C(=O)c2ccc(CS(N)(=O)=O)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1.
What is the InChIKey of [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide?
The InChIKey is FDEIWFQETKBPHS-SYNHAJSKSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-19(2)12-22(13-20(26-19)10-15-5-8-17(20)9-15)18(23)16-6-3-14(4-7-16)11-27(21,24)25/h3-4,6-7,15,17H,5,8-13H2,1-2H3,(H2,21,24,25)/t15-,17+,20+/m1/s1.
What are the key properties of [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide?
[4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide has a molecular weight of 392.52 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 129480625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).