N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide

C22H33N3O2S — CID 139481820

IUPACN-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCNS(C)(=O)=O)C2
InChIInChI=1S/C22H33N3O2S/c1-3-18(11-17-7-5-4-6-8-17)20-12-21(20)24-19-13-22(14-19)15-25(16-22)10-9-23-28(2,26)27/h4-8,11,19-21,23-24H,3,9-10,12-16H2,1-2H3/b18-11+/t20-,21+/m0/s1
InChIKeyANOZALCFGQGHDJ-UPUQJVGDSA-N
MW403.59 g/mol
LogP2.47
Rot. Bonds9

About N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide

N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide (PubChem CID 139481820) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide
PubChem CID139481820
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCNS(C)(=O)=O)C2
InChIInChI=1S/C22H33N3O2S/c1-3-18(11-17-7-5-4-6-8-17)20-12-21(20)24-19-13-22(14-19)15-25(16-22)10-9-23-28(2,26)27/h4-8,11,19-21,23-24H,3,9-10,12-16H2,1-2H3/b18-11+/t20-,21+/m0/s1
InChIKeyANOZALCFGQGHDJ-UPUQJVGDSA-N
XLogP2.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide with MolForge

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Related Compounds

N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-propyl-2-azaspiro[3.3]heptan-6-amine
CID 147959106
2-[6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol
CID 155160251
2-(2-aminoethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 159011849
2-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
CID 122649863
N,N-dimethyl-2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 139481845
N-(2-hydroxyethyl)-2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 139481915
2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 159799488
2-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide;dihydrochloride
CID 159995617
1-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-one
CID 157268330
(2R)-1-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol
CID 134469033
5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 160766224
[3-hydroxy-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propyl]oxidanium
CID 163616855

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide (CID 139481820) is N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCNS(C)(=O)=O)C2.
What is the InChIKey of N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide?
The InChIKey is ANOZALCFGQGHDJ-UPUQJVGDSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-3-18(11-17-7-5-4-6-8-17)20-12-21(20)24-19-13-22(14-19)15-25(16-22)10-9-23-28(2,26)27/h4-8,11,19-21,23-24H,3,9-10,12-16H2,1-2H3/b18-11+/t20-,21+/m0/s1.
What are the key properties of N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide?
N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide has a molecular weight of 403.59 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 139481820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).