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

C21H31N3O2S — CID 139465143

IUPAC2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCS(N)(=O)=O)C2
InChIInChI=1S/C21H31N3O2S/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)23-18-12-21(13-18)14-24(15-21)8-9-27(22,25)26/h3-7,10,18-20,23H,2,8-9,11-15H2,1H3,(H2,22,25,26)/b17-10+/t19-,20+/m0/s1
InChIKeyCDFDOXODKYVIFH-ZVIVXHKUSA-N
MW389.57 g/mol
LogP2.21
Rot. Bonds8

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

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide (PubChem CID 139465143) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide
PubChem CID139465143
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCS(N)(=O)=O)C2
InChIInChI=1S/C21H31N3O2S/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)23-18-12-21(13-18)14-24(15-21)8-9-27(22,25)26/h3-7,10,18-20,23H,2,8-9,11-15H2,1H3,(H2,22,25,26)/b17-10+/t19-,20+/m0/s1
InChIKeyCDFDOXODKYVIFH-ZVIVXHKUSA-N
XLogP2.21
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
CID 122640980
2-methylsulfonyl-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
CID 156013681
2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclopropyl)amino)-2-azaspiro[3.3]heptan-2-yl)ethanesulfonamide
CID 139481646
US10233152, Example 128
CID 129279609
US10233152, Example 122
CID 129279666
US10233152, Example 116
CID 129279756
2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide
CID 134468937
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
N-((1-isopropylpiperidin-4-yl)methyl)-2-phenylethanesulfonamide
CID 16887553
N-((1-isopropylpiperidin-4-yl)methyl)-1-(p-tolyl)methanesulfonamide
CID 16887584
3-methyl-N-(3-phenylprop-2-enyl)-1-propan-2-ylsulfonylpiperidin-4-amine
CID 72121824
2-[3-(1-Cyclopropylsulfonylazetidin-3-yl)-3-(3-fluorophenyl)propyl]pyrrolidine
CID 68869634

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide?
The IUPAC name of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide (CID 139465143) is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide?
The canonical SMILES for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCS(N)(=O)=O)C2.
What is the InChIKey of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide?
The InChIKey is CDFDOXODKYVIFH-ZVIVXHKUSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)23-18-12-21(13-18)14-24(15-21)8-9-27(22,25)26/h3-7,10,18-20,23H,2,8-9,11-15H2,1H3,(H2,22,25,26)/b17-10+/t19-,20+/m0/s1.
What are the key properties of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide?
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide has a molecular weight of 389.57 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide is sourced from PubChem (CID 139465143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).